(4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H38N6O7 — CID 123878081

About (4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123878081) has the molecular formula C28H38N6O7 and a molecular weight of 570.65 g/mol. Its IUPAC name is (4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123878081
• Molecular Formula: C28H38N6O7
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.28
• IUPAC Name: (4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(C)C/N=C(\N)Nc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@H]3C[C@H]1C2
• InChI: InChI=1S/C28H38N6O7/c1-11(2)10-31-27(30)32-15-9-16(33(3)4)13-7-12-8-14-20(34(5)6)23(37)19(26(29)40)25(39)28(14,41)24(38)17(12)22(36)18(13)21(15)35/h9,11-12,14,17,19-20,35,41H,7-8,10H2,1-6H3,(H2,29,40)(H3,30,31,32)/t12-,14-,17?,19?,20?,28-/m1/s1
• InChIKey: HNSSQSTTYDNJOA-ODRVKJLHSA-N
• XLogP: -0.68
• TPSA: 208.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123878081) is (4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(C)C/N=C(\N)Nc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@H]3C[C@H]1C2.

What is the InChIKey of (4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is HNSSQSTTYDNJOA-ODRVKJLHSA-N. The full InChI is InChI=1S/C28H38N6O7/c1-11(2)10-31-27(30)32-15-9-16(33(3)4)13-7-12-8-14-20(34(5)6)23(37)19(26(29)40)25(39)28(14,41)24(38)17(12)22(36)18(13)21(15)35/h9,11-12,14,17,19-20,35,41H,7-8,10H2,1-6H3,(H2,29,40)(H3,30,31,32)/t12-,14-,17?,19?,20?,28-/m1/s1.

What are the key properties of (4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 570.65 g/mol, XLogP of -0.68, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123878081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).