6-chloro-N-[[(3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)quinoline-5-carboxamide

C26H35ClN4O2 — CID 144973444

IUPAC6-chloro-N-[[(3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)quinoline-5-carboxamide
SMILESC[C@H]1CCCC(O)(CNC(=O)c2c(Cl)ccc3nc(N4CCC(N5CCCC5)C4)ccc23)C1
InChIInChI=1S/C26H35ClN4O2/c1-18-5-4-11-26(33,15-18)17-28-25(32)24-20-6-9-23(29-22(20)8-7-21(24)27)31-14-10-19(16-31)30-12-2-3-13-30/h6-9,18-19,33H,2-5,10-17H2,1H3,(H,28,32)/t18-,19?,26?/m0/s1
InChIKeyFRNCVZBYBCYMMN-IXQXIYAPSA-N
MW471.05 g/mol
LogP4.23
Rot. Bonds5

About 6-chloro-N-[[(3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)quinoline-5-carboxamide

6-chloro-N-[[(3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)quinoline-5-carboxamide (PubChem CID 144973444) has the molecular formula C26H35ClN4O2 and a molecular weight of 471.05 g/mol. Its IUPAC name is 6-chloro-N-[[(3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[(3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)quinoline-5-carboxamide
PubChem CID144973444
Molecular FormulaC26H35ClN4O2
Molecular Weight471.05 g/mol
Exact Mass470.24
IUPAC Name6-chloro-N-[[(3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)quinoline-5-carboxamide
SMILESC[C@H]1CCCC(O)(CNC(=O)c2c(Cl)ccc3nc(N4CCC(N5CCCC5)C4)ccc23)C1
InChIInChI=1S/C26H35ClN4O2/c1-18-5-4-11-26(33,15-18)17-28-25(32)24-20-6-9-23(29-22(20)8-7-21(24)27)31-14-10-19(16-31)30-12-2-3-13-30/h6-9,18-19,33H,2-5,10-17H2,1H3,(H,28,32)/t18-,19?,26?/m0/s1
InChIKeyFRNCVZBYBCYMMN-IXQXIYAPSA-N
XLogP4.23
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.05
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[(3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[[(3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)quinoline-5-carboxamide (CID 144973444) is 6-chloro-N-[[(3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[[(3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[[(3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)quinoline-5-carboxamide is C[C@H]1CCCC(O)(CNC(=O)c2c(Cl)ccc3nc(N4CCC(N5CCCC5)C4)ccc23)C1.
What is the InChIKey of 6-chloro-N-[[(3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)quinoline-5-carboxamide?
The InChIKey is FRNCVZBYBCYMMN-IXQXIYAPSA-N. The full InChI is InChI=1S/C26H35ClN4O2/c1-18-5-4-11-26(33,15-18)17-28-25(32)24-20-6-9-23(29-22(20)8-7-21(24)27)31-14-10-19(16-31)30-12-2-3-13-30/h6-9,18-19,33H,2-5,10-17H2,1H3,(H,28,32)/t18-,19?,26?/m0/s1.
What are the key properties of 6-chloro-N-[[(3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)quinoline-5-carboxamide?
6-chloro-N-[[(3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)quinoline-5-carboxamide has a molecular weight of 471.05 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[(3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)quinoline-5-carboxamide is sourced from PubChem (CID 144973444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).