N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide

C29H28N4O3S — CID 58347187

About N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide

N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide (PubChem CID 58347187) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide
• PubChem CID: 58347187
• Molecular Formula: C29H28N4O3S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.19
• IUPAC Name: N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide
• SMILES: O=C(Nc1cccc(-c2ccc(S(=O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc3ncccc3c2)CC1
• InChI: InChI=1S/C29H28N4O3S/c34-19-23-5-3-17-33(23)37(36)24-11-8-20(9-12-24)26-6-1-7-27(31-26)32-28(35)29(14-15-29)22-10-13-25-21(18-22)4-2-16-30-25/h1-2,4,6-13,16,18,23,34H,3,5,14-15,17,19H2,(H,31,32,35)/t23-,37?/m1/s1
• InChIKey: VRIDLHTYEMUEOP-FIPDIQNESA-N
• XLogP: 4.45
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide?

The IUPAC name of N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide (CID 58347187) is N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide?

The canonical SMILES for N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide is O=C(Nc1cccc(-c2ccc(S(=O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc3ncccc3c2)CC1.

What is the InChIKey of N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide?

The InChIKey is VRIDLHTYEMUEOP-FIPDIQNESA-N. The full InChI is InChI=1S/C29H28N4O3S/c34-19-23-5-3-17-33(23)37(36)24-11-8-20(9-12-24)26-6-1-7-27(31-26)32-28(35)29(14-15-29)22-10-13-25-21(18-22)4-2-16-30-25/h1-2,4,6-13,16,18,23,34H,3,5,14-15,17,19H2,(H,31,32,35)/t23-,37?/m1/s1.

What are the key properties of N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide?

N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide has a molecular weight of 512.64 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 58347187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).