N-[(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-benzylazetidine-3-carboxamide

C34H39N5O8 — CID 71025030

About N-[(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-benzylazetidine-3-carboxamide

N-[(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-benzylazetidine-3-carboxamide (PubChem CID 71025030) has the molecular formula C34H39N5O8 and a molecular weight of 645.71 g/mol. Its IUPAC name is N-[(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-benzylazetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(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-benzylazetidine-3-carboxamide
• PubChem CID: 71025030
• Molecular Formula: C34H39N5O8
• Molecular Weight: 645.71 g/mol
• Exact Mass: 645.28
• IUPAC Name: N-[(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-benzylazetidine-3-carboxamide
• SMILES: CN(C)c1cc(NC(=O)C2CN(Cc3ccccc3)C2)c(O)c2c1CC1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C34H39N5O8/c1-37(2)22-12-21(36-33(46)18-14-39(15-18)13-16-8-6-5-7-9-16)27(40)24-19(22)10-17-11-20-26(38(3)4)29(42)25(32(35)45)31(44)34(20,47)30(43)23(17)28(24)41/h5-9,12,17-18,20,26,40-41,44,47H,10-11,13-15H2,1-4H3,(H2,35,45)(H,36,46)/t17?,20-,26-,34-/m0/s1
• InChIKey: UEFNGSXLRFAYIH-ZXZNDWAQSA-N
• XLogP: 1.10
• TPSA: 196.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.71
LogP ≤ 5	1.10
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-[(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-benzylazetidine-3-carboxamide?

The IUPAC name of N-[(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-benzylazetidine-3-carboxamide (CID 71025030) is N-[(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-benzylazetidine-3-carboxamide.

What is the SMILES notation for N-[(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-benzylazetidine-3-carboxamide?

The canonical SMILES for N-[(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-benzylazetidine-3-carboxamide is CN(C)c1cc(NC(=O)C2CN(Cc3ccccc3)C2)c(O)c2c1CC1C[C@H]3[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-[(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-benzylazetidine-3-carboxamide?

The InChIKey is UEFNGSXLRFAYIH-ZXZNDWAQSA-N. The full InChI is InChI=1S/C34H39N5O8/c1-37(2)22-12-21(36-33(46)18-14-39(15-18)13-16-8-6-5-7-9-16)27(40)24-19(22)10-17-11-20-26(38(3)4)29(42)25(32(35)45)31(44)34(20,47)30(43)23(17)28(24)41/h5-9,12,17-18,20,26,40-41,44,47H,10-11,13-15H2,1-4H3,(H2,35,45)(H,36,46)/t17?,20-,26-,34-/m0/s1.

What are the key properties of N-[(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-benzylazetidine-3-carboxamide?

N-[(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-benzylazetidine-3-carboxamide has a molecular weight of 645.71 g/mol, XLogP of 1.10, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(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-benzylazetidine-3-carboxamide is sourced from PubChem (CID 71025030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).