(4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H35N5O9 — CID 58461322

About (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58461322) has the molecular formula C31H35N5O9 and a molecular weight of 621.65 g/mol. Its IUPAC name is (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58461322
• Molecular Formula: C31H35N5O9
• Molecular Weight: 621.65 g/mol
• Exact Mass: 621.24
• IUPAC Name: (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: COc1ccc(NC(=O)Nc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@@]4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)[C@H]4C[C@H]2C3)cc1
• InChI: InChI=1S/C31H35N5O9/c1-35(2)19-12-18(34-30(43)33-14-6-8-15(45-5)9-7-14)24(37)21-16(19)10-13-11-17-23(36(3)4)26(39)22(29(32)42)28(41)31(17,44)27(40)20(13)25(21)38/h6-9,12-13,17,23,37-38,41,44H,10-11H2,1-5H3,(H2,32,42)(H2,33,34,43)/t13-,17-,23?,31-/m1/s1
• InChIKey: AXWADBMIKOPJLU-IMKKISTJSA-N
• XLogP: 1.68
• TPSA: 214.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.65
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58461322) is (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COc1ccc(NC(=O)Nc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@@]4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)[C@H]4C[C@H]2C3)cc1.

What is the InChIKey of (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is AXWADBMIKOPJLU-IMKKISTJSA-N. The full InChI is InChI=1S/C31H35N5O9/c1-35(2)19-12-18(34-30(43)33-14-6-8-15(45-5)9-7-14)24(37)21-16(19)10-13-11-17-23(36(3)4)26(39)22(29(32)42)28(41)31(17,44)27(40)20(13)25(21)38/h6-9,12-13,17,23,37-38,41,44H,10-11H2,1-5H3,(H2,32,42)(H2,33,34,43)/t13-,17-,23?,31-/m1/s1.

What are the key properties of (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 621.65 g/mol, XLogP of 1.68, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58461322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).