N-[(6S)-5-(2-chlorophenyl)-1-[5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide

C32H36ClN5O5 — CID 175260289

About N-[(6S)-5-(2-chlorophenyl)-1-[5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide

N-[(6S)-5-(2-chlorophenyl)-1-[5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 175260289) has the molecular formula C32H36ClN5O5 and a molecular weight of 606.12 g/mol. Its IUPAC name is N-[(6S)-5-(2-chlorophenyl)-1-[5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(6S)-5-(2-chlorophenyl)-1-[5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
• PubChem CID: 175260289
• Molecular Formula: C32H36ClN5O5
• Molecular Weight: 606.12 g/mol
• Exact Mass: 605.24
• IUPAC Name: N-[(6S)-5-(2-chlorophenyl)-1-[5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
• SMILES: COc1nc(C2(NC(=O)c3cn(C)c(=O)n(C)c3=O)C=CC=C(c3ccccc3Cl)[C@@H]2C)ccc1CN1CCC(C)(O)C1
• InChI: InChI=1S/C32H36ClN5O5/c1-20-22(23-9-6-7-11-25(23)33)10-8-14-32(20,35-27(39)24-18-36(3)30(41)37(4)29(24)40)26-13-12-21(28(34-26)43-5)17-38-16-15-31(2,42)19-38/h6-14,18,20,42H,15-17,19H2,1-5H3,(H,35,39)/t20-,31?,32?/m0/s1
• InChIKey: VATYCXVXWSSXCM-MKFYJTRJSA-N
• XLogP: 3.01
• TPSA: 118.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.12
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-5-(2-chlorophenyl)-1-[5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

The IUPAC name of N-[(6S)-5-(2-chlorophenyl)-1-[5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (CID 175260289) is N-[(6S)-5-(2-chlorophenyl)-1-[5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.

What is the SMILES notation for N-[(6S)-5-(2-chlorophenyl)-1-[5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

The canonical SMILES for N-[(6S)-5-(2-chlorophenyl)-1-[5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is COc1nc(C2(NC(=O)c3cn(C)c(=O)n(C)c3=O)C=CC=C(c3ccccc3Cl)[C@@H]2C)ccc1CN1CCC(C)(O)C1.

What is the InChIKey of N-[(6S)-5-(2-chlorophenyl)-1-[5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

The InChIKey is VATYCXVXWSSXCM-MKFYJTRJSA-N. The full InChI is InChI=1S/C32H36ClN5O5/c1-20-22(23-9-6-7-11-25(23)33)10-8-14-32(20,35-27(39)24-18-36(3)30(41)37(4)29(24)40)26-13-12-21(28(34-26)43-5)17-38-16-15-31(2,42)19-38/h6-14,18,20,42H,15-17,19H2,1-5H3,(H,35,39)/t20-,31?,32?/m0/s1.

What are the key properties of N-[(6S)-5-(2-chlorophenyl)-1-[5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

N-[(6S)-5-(2-chlorophenyl)-1-[5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 606.12 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-5-(2-chlorophenyl)-1-[5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 175260289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).