4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4,4-dipropyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one

C126H150N14O7 — CID 157117716

IUPAC4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4,4-dipropyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one
SMILESCCC1(CC)C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.CCCC1(CCC)C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1[nH]nc2c1C1(CCCc3ccccc31)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C1(COc3ccccc31)C1=C(C2)CC(C)(C)CC1=O.[C-]#[N+]c1cccc([C@@]2(C)C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.[C-]#[N+]c1cccc([C@]2(C)C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1
InChIInChI=1S/C23H26N2O.2C22H23N3O.C21H22N2O2.C20H30N2O.C18H26N2O/c1-14-20-18(25-24-14)11-16-12-22(2,3)13-19(26)21(16)23(20)10-6-8-15-7-4-5-9-17(15)23;2*1-13-19-17(25-24-13)9-14-11-21(2,3)12-18(26)20(14)22(19,4)15-7-6-8-16(10-15)23-5;1-12-18-15(23-22-12)8-13-9-20(2,3)10-16(24)19(13)21(18)11-25-17-7-5-4-6-14(17)21;1-6-8-20(9-7-2)17-13(3)21-22-15(17)10-14-11-19(4,5)12-16(23)18(14)20;1-6-18(7-2)15-11(3)19-20-13(15)8-12-9-17(4,5)10-14(21)16(12)18/h4-5,7,9H,6,8,10-13H2,1-3H3,(H,24,25);2*6-8,10H,9,11-12H2,1-4H3,(H,24,25);4-7H,8-11H2,1-3H3,(H,22,23);6-12H2,1-5H3,(H,21,22);6-10H2,1-5H3,(H,19,20)/t;2*22-;;;/m.10.../s1
InChIKeyAHPGAHLQZXXTHP-UIEJEQTNSA-N
MW1972.68 g/mol
LogP26.67
Rot. Bonds8

About 4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4,4-dipropyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one

4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4,4-dipropyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one (PubChem CID 157117716) has the molecular formula C126H150N14O7 and a molecular weight of 1972.68 g/mol. Its IUPAC name is 4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4,4-dipropyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one.

Molecular Properties

Compound Name4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4,4-dipropyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one
PubChem CID157117716
Molecular FormulaC126H150N14O7
Molecular Weight1972.68 g/mol
Exact Mass1971.18
IUPAC Name4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4,4-dipropyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one
SMILESCCC1(CC)C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.CCCC1(CCC)C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1[nH]nc2c1C1(CCCc3ccccc31)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C1(COc3ccccc31)C1=C(C2)CC(C)(C)CC1=O.[C-]#[N+]c1cccc([C@@]2(C)C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.[C-]#[N+]c1cccc([C@]2(C)C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1
InChIInChI=1S/C23H26N2O.2C22H23N3O.C21H22N2O2.C20H30N2O.C18H26N2O/c1-14-20-18(25-24-14)11-16-12-22(2,3)13-19(26)21(16)23(20)10-6-8-15-7-4-5-9-17(15)23;2*1-13-19-17(25-24-13)9-14-11-21(2,3)12-18(26)20(14)22(19,4)15-7-6-8-16(10-15)23-5;1-12-18-15(23-22-12)8-13-9-20(2,3)10-16(24)19(13)21(18)11-25-17-7-5-4-6-14(17)21;1-6-8-20(9-7-2)17-13(3)21-22-15(17)10-14-11-19(4,5)12-16(23)18(14)20;1-6-18(7-2)15-11(3)19-20-13(15)8-12-9-17(4,5)10-14(21)16(12)18/h4-5,7,9H,6,8,10-13H2,1-3H3,(H,24,25);2*6-8,10H,9,11-12H2,1-4H3,(H,24,25);4-7H,8-11H2,1-3H3,(H,22,23);6-12H2,1-5H3,(H,21,22);6-10H2,1-5H3,(H,19,20)/t;2*22-;;;/m.10.../s1
InChIKeyAHPGAHLQZXXTHP-UIEJEQTNSA-N
XLogP26.67
TPSA292.45 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001972.68
LogP ≤ 526.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4,4-dipropyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4,4-dipropyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one?
The IUPAC name of 4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4,4-dipropyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one (CID 157117716) is 4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4,4-dipropyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one.
What is the SMILES notation for 4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4,4-dipropyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one?
The canonical SMILES for 4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4,4-dipropyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one is CCC1(CC)C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.CCCC1(CCC)C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1[nH]nc2c1C1(CCCc3ccccc31)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C1(COc3ccccc31)C1=C(C2)CC(C)(C)CC1=O.[C-]#[N+]c1cccc([C@@]2(C)C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.[C-]#[N+]c1cccc([C@]2(C)C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.
What is the InChIKey of 4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4,4-dipropyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one?
The InChIKey is AHPGAHLQZXXTHP-UIEJEQTNSA-N. The full InChI is InChI=1S/C23H26N2O.2C22H23N3O.C21H22N2O2.C20H30N2O.C18H26N2O/c1-14-20-18(25-24-14)11-16-12-22(2,3)13-19(26)21(16)23(20)10-6-8-15-7-4-5-9-17(15)23;2*1-13-19-17(25-24-13)9-14-11-21(2,3)12-18(26)20(14)22(19,4)15-7-6-8-16(10-15)23-5;1-12-18-15(23-22-12)8-13-9-20(2,3)10-16(24)19(13)21(18)11-25-17-7-5-4-6-14(17)21;1-6-8-20(9-7-2)17-13(3)21-22-15(17)10-14-11-19(4,5)12-16(23)18(14)20;1-6-18(7-2)15-11(3)19-20-13(15)8-12-9-17(4,5)10-14(21)16(12)18/h4-5,7,9H,6,8,10-13H2,1-3H3,(H,24,25);2*6-8,10H,9,11-12H2,1-4H3,(H,24,25);4-7H,8-11H2,1-3H3,(H,22,23);6-12H2,1-5H3,(H,21,22);6-10H2,1-5H3,(H,19,20)/t;2*22-;;;/m.10.../s1.
What are the key properties of 4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4,4-dipropyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one?
4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4,4-dipropyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one has a molecular weight of 1972.68 g/mol, XLogP of 26.67, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,7,7-trimethyl-4,4-dipropyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one is sourced from PubChem (CID 157117716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).