(4S,4aS,5aR,12aS)-8-(azepan-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-[methyl(propan-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C32H44N4O7 — CID 123755979

About (4S,4aS,5aR,12aS)-8-(azepan-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-[methyl(propan-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-8-(azepan-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-[methyl(propan-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123755979) has the molecular formula C32H44N4O7 and a molecular weight of 596.73 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-8-(azepan-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-[methyl(propan-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-8-(azepan-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-[methyl(propan-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123755979
• Molecular Formula: C32H44N4O7
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.32
• IUPAC Name: (4S,4aS,5aR,12aS)-8-(azepan-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-[methyl(propan-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(C)N(C)c1c(CN2CCCCCC2)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)C1C2=O
• InChI: InChI=1S/C32H44N4O7/c1-16(2)35(5)25-18(15-36-10-8-6-7-9-11-36)14-21(37)23-19(25)12-17-13-20-26(34(3)4)28(39)24(31(33)42)30(41)32(20,43)29(40)22(17)27(23)38/h14,16-17,20,22,24,26,37,43H,6-13,15H2,1-5H3,(H2,33,42)/t17-,20-,22?,24?,26-,32-/m0/s1
• InChIKey: FFCLZAZSABBMIO-RAWJXRTQSA-N
• XLogP: 1.09
• TPSA: 161.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-8-(azepan-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-[methyl(propan-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-8-(azepan-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-[methyl(propan-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123755979) is (4S,4aS,5aR,12aS)-8-(azepan-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-[methyl(propan-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-8-(azepan-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-[methyl(propan-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-8-(azepan-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-[methyl(propan-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(C)N(C)c1c(CN2CCCCCC2)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)C1C2=O.

What is the InChIKey of (4S,4aS,5aR,12aS)-8-(azepan-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-[methyl(propan-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is FFCLZAZSABBMIO-RAWJXRTQSA-N. The full InChI is InChI=1S/C32H44N4O7/c1-16(2)35(5)25-18(15-36-10-8-6-7-9-11-36)14-21(37)23-19(25)12-17-13-20-26(34(3)4)28(39)24(31(33)42)30(41)32(20,43)29(40)22(17)27(23)38/h14,16-17,20,22,24,26,37,43H,6-13,15H2,1-5H3,(H2,33,42)/t17-,20-,22?,24?,26-,32-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-8-(azepan-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-[methyl(propan-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-8-(azepan-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-[methyl(propan-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 596.73 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-8-(azepan-1-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-[methyl(propan-2-yl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123755979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).