(5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]-3'-amine;(5aR,9aS)-3-(chloroamino)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;tert-butyl N-[(5aR,10aS)-2,6,6,10a-tetramethyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-formyl-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate

C115H171ClN20O16 — CID 158486016

About (5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]-3'-amine;(5aR,9aS)-3-(chloroamino)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;tert-butyl N-[(5aR,10aS)-2,6,6,10a-tetramethyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-formyl-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate

(5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]-3'-amine;(5aR,9aS)-3-(chloroamino)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;tert-butyl N-[(5aR,10aS)-2,6,6,10a-tetramethyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-formyl-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate (PubChem CID 158486016) has the molecular formula C115H171ClN20O16 and a molecular weight of 2125.21 g/mol. Its IUPAC name is (5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]-3'-amine;(5aR,9aS)-3-(chloroamino)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;tert-butyl N-[(5aR,10aS)-2,6,6,10a-tetramethyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-formyl-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate.

Molecular Properties

• Compound Name: (5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]-3'-amine;(5aR,9aS)-3-(chloroamino)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;tert-butyl N-[(5aR,10aS)-2,6,6,10a-tetramethyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-formyl-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate
• PubChem CID: 158486016
• Molecular Formula: C115H171ClN20O16
• Molecular Weight: 2125.21 g/mol
• Exact Mass: 2123.29
• IUPAC Name: (5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]-3'-amine;(5aR,9aS)-3-(chloroamino)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;tert-butyl N-[(5aR,10aS)-2,6,6,10a-tetramethyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-formyl-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate
• SMILES: Cn1nc2c(c1N)CC[C@H]1C(C)(C)C3(CC[C@]21C)OCCO3.Cn1nc2c(c1NC(=O)OC(C)(C)C)CC[C@H]1C(C)(C)C(=O)C(C=O)C[C@]21C.Cn1nc2c(c1NC(=O)OC(C)(C)C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C.Cn1nc2c(c1NC(=O)OC(C)(C)C)CC[C@H]1C(C)(C)c3oncc3C[C@]21C.Cn1nc2c(c1NCl)CC[C@H]1C(C)(C)C(=O)CC[C@]21C.[C-]#[N+]C1C[C@]2(C)c3nn(C)c(NC(=O)OC(C)(C)C)c3CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/2C21H30N4O3.C21H31N3O4.C20H31N3O3.C17H27N3O2.C15H22ClN3O/c1-19(2,3)27-18(26)23-17-13-8-9-14-20(4,5)16-12(11-22-28-16)10-21(14,6)15(13)24-25(17)7;1-19(2,3)28-18(27)23-17-12-9-10-14-20(4,5)16(26)13(22-7)11-21(14,6)15(12)24-25(17)8;1-19(2,3)28-18(27)22-17-13-8-9-14-20(4,5)16(26)12(11-25)10-21(14,6)15(13)23-24(17)7;1-18(2,3)26-17(25)21-16-12-8-9-13-19(4,5)14(24)10-11-20(13,6)15(12)22-23(16)7;1-15(2)12-6-5-11-13(19-20(4)14(11)18)16(12,3)7-8-17(15)21-9-10-22-17;1-14(2)10-6-5-9-12(18-19(4)13(9)17-16)15(10,3)8-7-11(14)20/h11,14H,8-10H2,1-7H3,(H,23,26);13-14H,9-11H2,1-6,8H3,(H,23,27);11-12,14H,8-10H2,1-7H3,(H,22,27);13H,8-11H2,1-7H3,(H,21,25);12H,5-10,18H2,1-4H3;10,17H,5-8H2,1-4H3/t14-,21-;13?,14-,21-;12?,14-,21-;13-,20-;12-,16-;10-,15-/m000000/s1
• InChIKey: HICLQHCAZWMOMH-BPMBPXOOSA-N
• XLogP: 20.94
• TPSA: 432.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 6
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2125.21
LogP ≤ 5	20.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]-3'-amine;(5aR,9aS)-3-(chloroamino)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;tert-butyl N-[(5aR,10aS)-2,6,6,10a-tetramethyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-formyl-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate?

The IUPAC name of (5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]-3'-amine;(5aR,9aS)-3-(chloroamino)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;tert-butyl N-[(5aR,10aS)-2,6,6,10a-tetramethyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-formyl-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate (CID 158486016) is (5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]-3'-amine;(5aR,9aS)-3-(chloroamino)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;tert-butyl N-[(5aR,10aS)-2,6,6,10a-tetramethyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-formyl-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate.

What is the SMILES notation for (5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]-3'-amine;(5aR,9aS)-3-(chloroamino)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;tert-butyl N-[(5aR,10aS)-2,6,6,10a-tetramethyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-formyl-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate?

The canonical SMILES for (5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]-3'-amine;(5aR,9aS)-3-(chloroamino)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;tert-butyl N-[(5aR,10aS)-2,6,6,10a-tetramethyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-formyl-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate is Cn1nc2c(c1N)CC[C@H]1C(C)(C)C3(CC[C@]21C)OCCO3.Cn1nc2c(c1NC(=O)OC(C)(C)C)CC[C@H]1C(C)(C)C(=O)C(C=O)C[C@]21C.Cn1nc2c(c1NC(=O)OC(C)(C)C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C.Cn1nc2c(c1NC(=O)OC(C)(C)C)CC[C@H]1C(C)(C)c3oncc3C[C@]21C.Cn1nc2c(c1NCl)CC[C@H]1C(C)(C)C(=O)CC[C@]21C.[C-]#[N+]C1C[C@]2(C)c3nn(C)c(NC(=O)OC(C)(C)C)c3CC[C@H]2C(C)(C)C1=O.

What is the InChIKey of (5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]-3'-amine;(5aR,9aS)-3-(chloroamino)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;tert-butyl N-[(5aR,10aS)-2,6,6,10a-tetramethyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-formyl-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate?

The InChIKey is HICLQHCAZWMOMH-BPMBPXOOSA-N. The full InChI is InChI=1S/2C21H30N4O3.C21H31N3O4.C20H31N3O3.C17H27N3O2.C15H22ClN3O/c1-19(2,3)27-18(26)23-17-13-8-9-14-20(4,5)16-12(11-22-28-16)10-21(14,6)15(13)24-25(17)7;1-19(2,3)28-18(27)23-17-12-9-10-14-20(4,5)16(26)13(22-7)11-21(14,6)15(12)24-25(17)8;1-19(2,3)28-18(27)22-17-13-8-9-14-20(4,5)16(26)12(11-25)10-21(14,6)15(13)23-24(17)7;1-18(2,3)26-17(25)21-16-12-8-9-13-19(4,5)14(24)10-11-20(13,6)15(12)22-23(16)7;1-15(2)12-6-5-11-13(19-20(4)14(11)18)16(12,3)7-8-17(15)21-9-10-22-17;1-14(2)10-6-5-9-12(18-19(4)13(9)17-16)15(10,3)8-7-11(14)20/h11,14H,8-10H2,1-7H3,(H,23,26);13-14H,9-11H2,1-6,8H3,(H,23,27);11-12,14H,8-10H2,1-7H3,(H,22,27);13H,8-11H2,1-7H3,(H,21,25);12H,5-10,18H2,1-4H3;10,17H,5-8H2,1-4H3/t14-,21-;13?,14-,21-;12?,14-,21-;13-,20-;12-,16-;10-,15-/m000000/s1.

What are the key properties of (5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]-3'-amine;(5aR,9aS)-3-(chloroamino)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;tert-butyl N-[(5aR,10aS)-2,6,6,10a-tetramethyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-formyl-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate?

(5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]-3'-amine;(5aR,9aS)-3-(chloroamino)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;tert-butyl N-[(5aR,10aS)-2,6,6,10a-tetramethyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-formyl-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate has a molecular weight of 2125.21 g/mol, XLogP of 20.94, 6 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]-3'-amine;(5aR,9aS)-3-(chloroamino)-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;tert-butyl N-[(5aR,10aS)-2,6,6,10a-tetramethyl-4,5,5a,10-tetrahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-formyl-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate;tert-butyl N-[(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-3-yl]carbamate is sourced from PubChem (CID 158486016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).