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

C30H31N3O8 — CID 58647735

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

N-[[(6aR,10aS,11aR)-3-tert-butyl-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide (PubChem CID 58647735) has the molecular formula C30H31N3O8 and a molecular weight of 561.59 g/mol. Its IUPAC name is N-[[(6aR,10aS,11aR)-3-tert-butyl-8-carbamoyl-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-[[(6aR,10aS,11aR)-3-tert-butyl-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide
• PubChem CID: 58647735
• Molecular Formula: C30H31N3O8
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.21
• IUPAC Name: N-[[(6aR,10aS,11aR)-3-tert-butyl-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide
• SMILES: CC(C)(C)c1cc(CNC(=O)c2cccnc2)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C30H31N3O8/c1-29(2,3)18-9-15(12-33-28(40)13-5-4-6-32-11-13)17-8-14-7-16-10-19(34)22(27(31)39)26(38)30(16,41)25(37)20(14)24(36)21(17)23(18)35/h4-6,9,11,14,16,35-36,38,41H,7-8,10,12H2,1-3H3,(H2,31,39)(H,33,40)/t14-,16+,30+/m1/s1
• InChIKey: MPXJYMWQJKIPTM-JOIQHEEQSA-N
• XLogP: 2.05
• TPSA: 200.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(6aR,10aS,11aR)-3-tert-butyl-8-carbamoyl-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-[[(6aR,10aS,11aR)-3-tert-butyl-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide (CID 58647735) is N-[[(6aR,10aS,11aR)-3-tert-butyl-8-carbamoyl-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-[[(6aR,10aS,11aR)-3-tert-butyl-8-carbamoyl-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-[[(6aR,10aS,11aR)-3-tert-butyl-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide is CC(C)(C)c1cc(CNC(=O)c2cccnc2)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2.

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

The InChIKey is MPXJYMWQJKIPTM-JOIQHEEQSA-N. The full InChI is InChI=1S/C30H31N3O8/c1-29(2,3)18-9-15(12-33-28(40)13-5-4-6-32-11-13)17-8-14-7-16-10-19(34)22(27(31)39)26(38)30(16,41)25(37)20(14)24(36)21(17)23(18)35/h4-6,9,11,14,16,35-36,38,41H,7-8,10,12H2,1-3H3,(H2,31,39)(H,33,40)/t14-,16+,30+/m1/s1.

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

N-[[(6aR,10aS,11aR)-3-tert-butyl-8-carbamoyl-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 561.59 g/mol, XLogP of 2.05, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(6aR,10aS,11aR)-3-tert-butyl-8-carbamoyl-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 58647735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).