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

C31H36N6O7 — CID 59979752

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

(4aS,5aR,12aR)-9-[(N'-benzylcarbamimidoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59979752) has the molecular formula C31H36N6O7 and a molecular weight of 604.66 g/mol. Its IUPAC name is (4aS,5aR,12aR)-9-[(N'-benzylcarbamimidoyl)amino]-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: (4aS,5aR,12aR)-9-[(N'-benzylcarbamimidoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 59979752
• Molecular Formula: C31H36N6O7
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.26
• IUPAC Name: (4aS,5aR,12aR)-9-[(N'-benzylcarbamimidoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(N/C(N)=N/Cc2ccccc2)c(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C31H36N6O7/c1-36(2)19-12-18(35-30(33)34-13-14-8-6-5-7-9-14)24(38)21-16(19)10-15-11-17-23(37(3)4)26(40)22(29(32)43)28(42)31(17,44)27(41)20(15)25(21)39/h5-9,12,15,17,23,38-39,42,44H,10-11,13H2,1-4H3,(H2,32,43)(H3,33,34,35)/t15-,17-,23?,31-/m0/s1
• InChIKey: QSGWTRPCZFOYLG-GHUOIHGNSA-N
• XLogP: 0.96
• TPSA: 215.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-9-[(N'-benzylcarbamimidoyl)amino]-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 (4aS,5aR,12aR)-9-[(N'-benzylcarbamimidoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59979752) is (4aS,5aR,12aR)-9-[(N'-benzylcarbamimidoyl)amino]-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 (4aS,5aR,12aR)-9-[(N'-benzylcarbamimidoyl)amino]-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 (4aS,5aR,12aR)-9-[(N'-benzylcarbamimidoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(N/C(N)=N/Cc2ccccc2)c(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

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

The InChIKey is QSGWTRPCZFOYLG-GHUOIHGNSA-N. The full InChI is InChI=1S/C31H36N6O7/c1-36(2)19-12-18(35-30(33)34-13-14-8-6-5-7-9-14)24(38)21-16(19)10-15-11-17-23(37(3)4)26(40)22(29(32)43)28(42)31(17,44)27(41)20(15)25(21)39/h5-9,12,15,17,23,38-39,42,44H,10-11,13H2,1-4H3,(H2,32,43)(H3,33,34,35)/t15-,17-,23?,31-/m0/s1.

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

(4aS,5aR,12aR)-9-[(N'-benzylcarbamimidoyl)amino]-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 604.66 g/mol, XLogP of 0.96, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-9-[(N'-benzylcarbamimidoyl)amino]-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 59979752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).