N-[[3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide

C32H36N4O8 — CID 54699279

About N-[[3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide

N-[[3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide (PubChem CID 54699279) has the molecular formula C32H36N4O8 and a molecular weight of 604.66 g/mol. Its IUPAC name is N-[[3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide
• PubChem CID: 54699279
• Molecular Formula: C32H36N4O8
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.25
• IUPAC Name: N-[[3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide
• SMILES: CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)c(C(C)(C)C)cc(CNC(=O)c5cccnc5)c4CC3CC12
• InChI: InChI=1S/C32H36N4O8/c1-31(2,3)19-11-16(13-35-30(43)14-7-6-8-34-12-14)17-9-15-10-18-23(36(4)5)26(39)22(29(33)42)28(41)32(18,44)27(40)20(15)25(38)21(17)24(19)37/h6-8,11-12,15,18,23,37-38,41,44H,9-10,13H2,1-5H3,(H2,33,42)(H,35,43)
• InChIKey: CMIAJBDAPNESNT-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 203.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide?

The IUPAC name of N-[[3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide (CID 54699279) is N-[[3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[[3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide is CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)c(C(C)(C)C)cc(CNC(=O)c5cccnc5)c4CC3CC12.

What is the InChIKey of N-[[3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide?

The InChIKey is CMIAJBDAPNESNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O8/c1-31(2,3)19-11-16(13-35-30(43)14-7-6-8-34-12-14)17-9-15-10-18-23(36(4)5)26(39)22(29(33)42)28(41)32(18,44)27(40)20(15)25(38)21(17)24(19)37/h6-8,11-12,15,18,23,37-38,41,44H,9-10,13H2,1-5H3,(H2,33,42)(H,35,43).

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

N-[[3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide has a molecular weight of 604.66 g/mol, XLogP of 1.59, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 54699279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).