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

C31H29N5O8 — CID 118507261

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

N-[3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 118507261) has the molecular formula C31H29N5O8 and a molecular weight of 599.60 g/mol. Its IUPAC name is N-[3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1H-pyrazole-5-carboxamide
• PubChem CID: 118507261
• Molecular Formula: C31H29N5O8
• Molecular Weight: 599.60 g/mol
• Exact Mass: 599.20
• IUPAC Name: N-[3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1H-pyrazole-5-carboxamide
• SMILES: CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(NC(=O)c6ccn[nH]6)c5)c4CC3CC12
• InChI: InChI=1S/C31H29N5O8/c1-36(2)24-18-12-14-11-17-16(13-4-3-5-15(10-13)34-30(43)19-8-9-33-35-19)6-7-20(37)22(17)25(38)21(14)27(40)31(18,44)28(41)23(26(24)39)29(32)42/h3-10,14,18,24,37-38,41,44H,11-12H2,1-2H3,(H2,32,42)(H,33,35)(H,34,43)
• InChIKey: HCVRKUOGTZVOGP-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 219.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.60
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	7
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-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1H-pyrazole-5-carboxamide?

The IUPAC name of N-[3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1H-pyrazole-5-carboxamide (CID 118507261) is N-[3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1H-pyrazole-5-carboxamide.

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

The canonical SMILES for N-[3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1H-pyrazole-5-carboxamide is CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(NC(=O)c6ccn[nH]6)c5)c4CC3CC12.

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

The InChIKey is HCVRKUOGTZVOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O8/c1-36(2)24-18-12-14-11-17-16(13-4-3-5-15(10-13)34-30(43)19-8-9-33-35-19)6-7-20(37)22(17)25(38)21(14)27(40)31(18,44)28(41)23(26(24)39)29(32)42/h3-10,14,18,24,37-38,41,44H,11-12H2,1-2H3,(H2,32,42)(H,33,35)(H,34,43).

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

N-[3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 599.60 g/mol, XLogP of 1.61, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 118507261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).