N-[(5aR,6aS,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-propylpyrrolidine-2-carboxamide

C31H41N5O8 — CID 67198493

About N-[(5aR,6aS,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-propylpyrrolidine-2-carboxamide

N-[(5aR,6aS,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-propylpyrrolidine-2-carboxamide (PubChem CID 67198493) has the molecular formula C31H41N5O8 and a molecular weight of 611.70 g/mol. Its IUPAC name is N-[(5aR,6aS,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-propylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(5aR,6aS,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-propylpyrrolidine-2-carboxamide
• PubChem CID: 67198493
• Molecular Formula: C31H41N5O8
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.30
• IUPAC Name: N-[(5aR,6aS,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-propylpyrrolidine-2-carboxamide
• SMILES: CCCN1CCCC1C(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C31H41N5O8/c1-6-9-36-10-7-8-18(36)30(43)33-17-13-19(34(2)3)15-11-14-12-16-23(35(4)5)26(39)22(29(32)42)28(41)31(16,44)27(40)20(14)25(38)21(15)24(17)37/h13-14,16,18,23,37-38,41,44H,6-12H2,1-5H3,(H2,32,42)(H,33,43)/t14-,16-,18?,23-,31-/m0/s1
• InChIKey: QLSUNDFFMQNMQT-LMISUVSGSA-N
• XLogP: 0.84
• TPSA: 196.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	0.84
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,6aS,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-propylpyrrolidine-2-carboxamide?

The IUPAC name of N-[(5aR,6aS,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-propylpyrrolidine-2-carboxamide (CID 67198493) is N-[(5aR,6aS,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-propylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(5aR,6aS,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-propylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[(5aR,6aS,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-propylpyrrolidine-2-carboxamide is CCCN1CCCC1C(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of N-[(5aR,6aS,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-propylpyrrolidine-2-carboxamide?

The InChIKey is QLSUNDFFMQNMQT-LMISUVSGSA-N. The full InChI is InChI=1S/C31H41N5O8/c1-6-9-36-10-7-8-18(36)30(43)33-17-13-19(34(2)3)15-11-14-12-16-23(35(4)5)26(39)22(29(32)42)28(41)31(16,44)27(40)20(14)25(38)21(15)24(17)37/h13-14,16,18,23,37-38,41,44H,6-12H2,1-5H3,(H2,32,42)(H,33,43)/t14-,16-,18?,23-,31-/m0/s1.

What are the key properties of N-[(5aR,6aS,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-propylpyrrolidine-2-carboxamide?

N-[(5aR,6aS,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-propylpyrrolidine-2-carboxamide has a molecular weight of 611.70 g/mol, XLogP of 0.84, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5aR,6aS,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-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67198493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).