(4S,4aS,5aR,12aR)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C33H46N4O7 — CID 67816693

About (4S,4aS,5aR,12aR)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67816693) has the molecular formula C33H46N4O7 and a molecular weight of 610.75 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67816693
• Molecular Formula: C33H46N4O7
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.34
• IUPAC Name: (4S,4aS,5aR,12aR)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1c(CN2CCC(C(C)(C)C)CC2)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C33H46N4O7/c1-32(2,3)18-8-10-37(11-9-18)15-17-14-21(38)23-19(25(17)35(4)5)12-16-13-20-26(36(6)7)28(40)24(31(34)43)30(42)33(20,44)29(41)22(16)27(23)39/h14,16,18,20,26,38-39,42,44H,8-13,15H2,1-7H3,(H2,34,43)/t16-,20-,26-,33-/m0/s1
• InChIKey: DZHMOSLYVPAIFV-LICIYYCLSA-N
• XLogP: 2.29
• TPSA: 167.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67816693) is (4S,4aS,5aR,12aR)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1c(CN2CCC(C(C)(C)C)CC2)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4S,4aS,5aR,12aR)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is DZHMOSLYVPAIFV-LICIYYCLSA-N. The full InChI is InChI=1S/C33H46N4O7/c1-32(2,3)18-8-10-37(11-9-18)15-17-14-21(38)23-19(25(17)35(4)5)12-16-13-20-26(36(6)7)28(40)24(31(34)43)30(42)33(20,44)29(41)22(16)27(23)39/h14,16,18,20,26,38-39,42,44H,8-13,15H2,1-7H3,(H2,34,43)/t16-,20-,26-,33-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 610.75 g/mol, XLogP of 2.29, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67816693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).