N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-12,13-dihydroxy-5-(1-methylpyrazol-4-yl)-11,14-dioxo-10,15-dioxa-7,8-diazatricyclo[7.6.0.02,7]pentadeca-1,3,5,8-tetraene-13-carboxamide

C31H34N8O8 — CID 140652087

About N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-12,13-dihydroxy-5-(1-methylpyrazol-4-yl)-11,14-dioxo-10,15-dioxa-7,8-diazatricyclo[7.6.0.02,7]pentadeca-1,3,5,8-tetraene-13-carboxamide

N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-12,13-dihydroxy-5-(1-methylpyrazol-4-yl)-11,14-dioxo-10,15-dioxa-7,8-diazatricyclo[7.6.0.02,7]pentadeca-1,3,5,8-tetraene-13-carboxamide (PubChem CID 140652087) has the molecular formula C31H34N8O8 and a molecular weight of 646.66 g/mol. Its IUPAC name is N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-12,13-dihydroxy-5-(1-methylpyrazol-4-yl)-11,14-dioxo-10,15-dioxa-7,8-diazatricyclo[7.6.0.02,7]pentadeca-1,3,5,8-tetraene-13-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-12,13-dihydroxy-5-(1-methylpyrazol-4-yl)-11,14-dioxo-10,15-dioxa-7,8-diazatricyclo[7.6.0.02,7]pentadeca-1,3,5,8-tetraene-13-carboxamide
• PubChem CID: 140652087
• Molecular Formula: C31H34N8O8
• Molecular Weight: 646.66 g/mol
• Exact Mass: 646.25
• IUPAC Name: N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-12,13-dihydroxy-5-(1-methylpyrazol-4-yl)-11,14-dioxo-10,15-dioxa-7,8-diazatricyclo[7.6.0.02,7]pentadeca-1,3,5,8-tetraene-13-carboxamide
• SMILES: Cc1ncc(C(=O)NCCN2CCCC2(C)C)cc1NC(=O)C1(O)C(=O)Oc2c(nn3cc(-c4cnn(C)c4)ccc23)OC(=O)C1O
• InChI: InChI=1S/C31H34N8O8/c1-17-21(12-19(13-33-17)25(41)32-9-11-38-10-5-8-30(38,2)3)35-28(43)31(45)24(40)27(42)47-26-23(46-29(31)44)22-7-6-18(16-39(22)36-26)20-14-34-37(4)15-20/h6-7,12-16,24,40,45H,5,8-11H2,1-4H3,(H,32,41)(H,35,43)
• InChIKey: LJRDCOKUALSYQQ-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 202.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.66
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-12,13-dihydroxy-5-(1-methylpyrazol-4-yl)-11,14-dioxo-10,15-dioxa-7,8-diazatricyclo[7.6.0.02,7]pentadeca-1,3,5,8-tetraene-13-carboxamide?

The IUPAC name of N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-12,13-dihydroxy-5-(1-methylpyrazol-4-yl)-11,14-dioxo-10,15-dioxa-7,8-diazatricyclo[7.6.0.02,7]pentadeca-1,3,5,8-tetraene-13-carboxamide (CID 140652087) is N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-12,13-dihydroxy-5-(1-methylpyrazol-4-yl)-11,14-dioxo-10,15-dioxa-7,8-diazatricyclo[7.6.0.02,7]pentadeca-1,3,5,8-tetraene-13-carboxamide.

What is the SMILES notation for N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-12,13-dihydroxy-5-(1-methylpyrazol-4-yl)-11,14-dioxo-10,15-dioxa-7,8-diazatricyclo[7.6.0.02,7]pentadeca-1,3,5,8-tetraene-13-carboxamide?

The canonical SMILES for N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-12,13-dihydroxy-5-(1-methylpyrazol-4-yl)-11,14-dioxo-10,15-dioxa-7,8-diazatricyclo[7.6.0.02,7]pentadeca-1,3,5,8-tetraene-13-carboxamide is Cc1ncc(C(=O)NCCN2CCCC2(C)C)cc1NC(=O)C1(O)C(=O)Oc2c(nn3cc(-c4cnn(C)c4)ccc23)OC(=O)C1O.

What is the InChIKey of N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-12,13-dihydroxy-5-(1-methylpyrazol-4-yl)-11,14-dioxo-10,15-dioxa-7,8-diazatricyclo[7.6.0.02,7]pentadeca-1,3,5,8-tetraene-13-carboxamide?

The InChIKey is LJRDCOKUALSYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O8/c1-17-21(12-19(13-33-17)25(41)32-9-11-38-10-5-8-30(38,2)3)35-28(43)31(45)24(40)27(42)47-26-23(46-29(31)44)22-7-6-18(16-39(22)36-26)20-14-34-37(4)15-20/h6-7,12-16,24,40,45H,5,8-11H2,1-4H3,(H,32,41)(H,35,43).

What are the key properties of N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-12,13-dihydroxy-5-(1-methylpyrazol-4-yl)-11,14-dioxo-10,15-dioxa-7,8-diazatricyclo[7.6.0.02,7]pentadeca-1,3,5,8-tetraene-13-carboxamide?

N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-12,13-dihydroxy-5-(1-methylpyrazol-4-yl)-11,14-dioxo-10,15-dioxa-7,8-diazatricyclo[7.6.0.02,7]pentadeca-1,3,5,8-tetraene-13-carboxamide has a molecular weight of 646.66 g/mol, XLogP of 0.60, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-12,13-dihydroxy-5-(1-methylpyrazol-4-yl)-11,14-dioxo-10,15-dioxa-7,8-diazatricyclo[7.6.0.02,7]pentadeca-1,3,5,8-tetraene-13-carboxamide is sourced from PubChem (CID 140652087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).