N-[(5aR,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-[(1-methylcyclohexyl)methyl]azetidine-3-carboxamide

C35H47N5O8 — CID 71025013

About N-[(5aR,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-[(1-methylcyclohexyl)methyl]azetidine-3-carboxamide

N-[(5aR,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-[(1-methylcyclohexyl)methyl]azetidine-3-carboxamide (PubChem CID 71025013) has the molecular formula C35H47N5O8 and a molecular weight of 665.79 g/mol. Its IUPAC name is N-[(5aR,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-[(1-methylcyclohexyl)methyl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(5aR,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-[(1-methylcyclohexyl)methyl]azetidine-3-carboxamide
• PubChem CID: 71025013
• Molecular Formula: C35H47N5O8
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.34
• IUPAC Name: N-[(5aR,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-[(1-methylcyclohexyl)methyl]azetidine-3-carboxamide
• SMILES: CN(C)c1cc(NC(=O)C2CN(CC3(C)CCCCC3)C2)c(O)c2c1C[C@H]1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C35H47N5O8/c1-34(9-7-6-8-10-34)16-40-14-18(15-40)33(47)37-21-13-22(38(2)3)19-11-17-12-20-26(39(4)5)29(43)25(32(36)46)31(45)35(20,48)30(44)23(17)28(42)24(19)27(21)41/h13,17-18,20,26,41-42,45,48H,6-12,14-16H2,1-5H3,(H2,36,46)(H,37,47)/t17-,20?,26-,35-/m0/s1
• InChIKey: SAMWKWHWPCIANY-AUZRJLPFSA-N
• XLogP: 1.87
• TPSA: 196.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	6
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 N-[(5aR,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-[(1-methylcyclohexyl)methyl]azetidine-3-carboxamide?

The IUPAC name of N-[(5aR,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-[(1-methylcyclohexyl)methyl]azetidine-3-carboxamide (CID 71025013) is N-[(5aR,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-[(1-methylcyclohexyl)methyl]azetidine-3-carboxamide.

What is the SMILES notation for N-[(5aR,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-[(1-methylcyclohexyl)methyl]azetidine-3-carboxamide?

The canonical SMILES for N-[(5aR,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-[(1-methylcyclohexyl)methyl]azetidine-3-carboxamide is CN(C)c1cc(NC(=O)C2CN(CC3(C)CCCCC3)C2)c(O)c2c1C[C@H]1CC3[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 N-[(5aR,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-[(1-methylcyclohexyl)methyl]azetidine-3-carboxamide?

The InChIKey is SAMWKWHWPCIANY-AUZRJLPFSA-N. The full InChI is InChI=1S/C35H47N5O8/c1-34(9-7-6-8-10-34)16-40-14-18(15-40)33(47)37-21-13-22(38(2)3)19-11-17-12-20-26(39(4)5)29(43)25(32(36)46)31(45)35(20,48)30(44)23(17)28(42)24(19)27(21)41/h13,17-18,20,26,41-42,45,48H,6-12,14-16H2,1-5H3,(H2,36,46)(H,37,47)/t17-,20?,26-,35-/m0/s1.

What are the key properties of N-[(5aR,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-[(1-methylcyclohexyl)methyl]azetidine-3-carboxamide?

N-[(5aR,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-[(1-methylcyclohexyl)methyl]azetidine-3-carboxamide has a molecular weight of 665.79 g/mol, XLogP of 1.87, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5aR,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-[(1-methylcyclohexyl)methyl]azetidine-3-carboxamide is sourced from PubChem (CID 71025013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).