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

C24H32ClN3O2 — CID 144973429

IUPAC6-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide
SMILESCC1CCCC(CNC(=O)c2c(Cl)ccc3nc(N4CCC(C(C)O)C4)ccc23)C1
InChIInChI=1S/C24H32ClN3O2/c1-15-4-3-5-17(12-15)13-26-24(30)23-19-6-9-22(27-21(19)8-7-20(23)25)28-11-10-18(14-28)16(2)29/h6-9,15-18,29H,3-5,10-14H2,1-2H3,(H,26,30)
InChIKeyREXJUJSWUMTHSV-UHFFFAOYSA-N
MW429.99 g/mol
LogP4.65
Rot. Bonds5

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

6-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide (PubChem CID 144973429) has the molecular formula C24H32ClN3O2 and a molecular weight of 429.99 g/mol. Its IUPAC name is 6-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide
PubChem CID144973429
Molecular FormulaC24H32ClN3O2
Molecular Weight429.99 g/mol
Exact Mass429.22
IUPAC Name6-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide
SMILESCC1CCCC(CNC(=O)c2c(Cl)ccc3nc(N4CCC(C(C)O)C4)ccc23)C1
InChIInChI=1S/C24H32ClN3O2/c1-15-4-3-5-17(12-15)13-26-24(30)23-19-6-9-22(27-21(19)8-7-20(23)25)28-11-10-18(14-28)16(2)29/h6-9,15-18,29H,3-5,10-14H2,1-2H3,(H,26,30)
InChIKeyREXJUJSWUMTHSV-UHFFFAOYSA-N
XLogP4.65
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.99
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide (CID 144973429) is 6-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide is CC1CCCC(CNC(=O)c2c(Cl)ccc3nc(N4CCC(C(C)O)C4)ccc23)C1.
What is the InChIKey of 6-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide?
The InChIKey is REXJUJSWUMTHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O2/c1-15-4-3-5-17(12-15)13-26-24(30)23-19-6-9-22(27-21(19)8-7-20(23)25)28-11-10-18(14-28)16(2)29/h6-9,15-18,29H,3-5,10-14H2,1-2H3,(H,26,30).
What are the key properties of 6-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide?
6-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide has a molecular weight of 429.99 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide is sourced from PubChem (CID 144973429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).