6-chloro-N-[[(1R,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-5-carboxamide

C23H30ClN3O3 — CID 67246033

IUPAC6-chloro-N-[[(1R,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-5-carboxamide
SMILESC[C@H]1CCC[C@](O)(CNC(=O)c2c(Cl)ccc3nc(N4CCC(C)(O)C4)ccc23)C1
InChIInChI=1S/C23H30ClN3O3/c1-15-4-3-9-23(30,12-15)13-25-21(28)20-16-5-8-19(26-18(16)7-6-17(20)24)27-11-10-22(2,29)14-27/h5-8,15,29-30H,3-4,9-14H2,1-2H3,(H,25,28)/t15-,22?,23+/m0/s1
InChIKeyHDDHLRKCWLHXTN-FOFKOLDFSA-N
MW431.96 g/mol
LogP3.52
Rot. Bonds4

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

6-chloro-N-[[(1R,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-5-carboxamide (PubChem CID 67246033) has the molecular formula C23H30ClN3O3 and a molecular weight of 431.96 g/mol. Its IUPAC name is 6-chloro-N-[[(1R,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[(1R,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-5-carboxamide
PubChem CID67246033
Molecular FormulaC23H30ClN3O3
Molecular Weight431.96 g/mol
Exact Mass431.20
IUPAC Name6-chloro-N-[[(1R,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-5-carboxamide
SMILESC[C@H]1CCC[C@](O)(CNC(=O)c2c(Cl)ccc3nc(N4CCC(C)(O)C4)ccc23)C1
InChIInChI=1S/C23H30ClN3O3/c1-15-4-3-9-23(30,12-15)13-25-21(28)20-16-5-8-19(26-18(16)7-6-17(20)24)27-11-10-22(2,29)14-27/h5-8,15,29-30H,3-4,9-14H2,1-2H3,(H,25,28)/t15-,22?,23+/m0/s1
InChIKeyHDDHLRKCWLHXTN-FOFKOLDFSA-N
XLogP3.52
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[(1R,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[[(1R,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-5-carboxamide (CID 67246033) is 6-chloro-N-[[(1R,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[[(1R,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[[(1R,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-5-carboxamide is C[C@H]1CCC[C@](O)(CNC(=O)c2c(Cl)ccc3nc(N4CCC(C)(O)C4)ccc23)C1.
What is the InChIKey of 6-chloro-N-[[(1R,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-5-carboxamide?
The InChIKey is HDDHLRKCWLHXTN-FOFKOLDFSA-N. The full InChI is InChI=1S/C23H30ClN3O3/c1-15-4-3-9-23(30,12-15)13-25-21(28)20-16-5-8-19(26-18(16)7-6-17(20)24)27-11-10-22(2,29)14-27/h5-8,15,29-30H,3-4,9-14H2,1-2H3,(H,25,28)/t15-,22?,23+/m0/s1.
What are the key properties of 6-chloro-N-[[(1R,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-5-carboxamide?
6-chloro-N-[[(1R,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-5-carboxamide has a molecular weight of 431.96 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[(1R,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-5-carboxamide is sourced from PubChem (CID 67246033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).