6-chloro-N-(cyclohexylmethyl)-2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide;hydrochloride

C23H32Cl2N4O2 — CID 68809668

IUPAC6-chloro-N-(cyclohexylmethyl)-2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CCCCC1)c1c(Cl)ccc2nc(N3CC[C@H](NCCO)C3)ccc12
InChIInChI=1S/C23H31ClN4O2.ClH/c24-19-7-8-20-18(22(19)23(30)26-14-16-4-2-1-3-5-16)6-9-21(27-20)28-12-10-17(15-28)25-11-13-29;/h6-9,16-17,25,29H,1-5,10-15H2,(H,26,30);1H/t17-;/m0./s1
InChIKeyPDIUYOQEVHQOHR-LMOVPXPDSA-N
MW467.44 g/mol
LogP3.78
Rot. Bonds7

About 6-chloro-N-(cyclohexylmethyl)-2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide;hydrochloride

6-chloro-N-(cyclohexylmethyl)-2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide;hydrochloride (PubChem CID 68809668) has the molecular formula C23H32Cl2N4O2 and a molecular weight of 467.44 g/mol. Its IUPAC name is 6-chloro-N-(cyclohexylmethyl)-2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-chloro-N-(cyclohexylmethyl)-2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide;hydrochloride
PubChem CID68809668
Molecular FormulaC23H32Cl2N4O2
Molecular Weight467.44 g/mol
Exact Mass466.19
IUPAC Name6-chloro-N-(cyclohexylmethyl)-2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CCCCC1)c1c(Cl)ccc2nc(N3CC[C@H](NCCO)C3)ccc12
InChIInChI=1S/C23H31ClN4O2.ClH/c24-19-7-8-20-18(22(19)23(30)26-14-16-4-2-1-3-5-16)6-9-21(27-20)28-12-10-17(15-28)25-11-13-29;/h6-9,16-17,25,29H,1-5,10-15H2,(H,26,30);1H/t17-;/m0./s1
InChIKeyPDIUYOQEVHQOHR-LMOVPXPDSA-N
XLogP3.78
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(cyclohexylmethyl)-2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide;hydrochloride?
The IUPAC name of 6-chloro-N-(cyclohexylmethyl)-2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide;hydrochloride (CID 68809668) is 6-chloro-N-(cyclohexylmethyl)-2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide;hydrochloride.
What is the SMILES notation for 6-chloro-N-(cyclohexylmethyl)-2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide;hydrochloride?
The canonical SMILES for 6-chloro-N-(cyclohexylmethyl)-2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide;hydrochloride is Cl.O=C(NCC1CCCCC1)c1c(Cl)ccc2nc(N3CC[C@H](NCCO)C3)ccc12.
What is the InChIKey of 6-chloro-N-(cyclohexylmethyl)-2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide;hydrochloride?
The InChIKey is PDIUYOQEVHQOHR-LMOVPXPDSA-N. The full InChI is InChI=1S/C23H31ClN4O2.ClH/c24-19-7-8-20-18(22(19)23(30)26-14-16-4-2-1-3-5-16)6-9-21(27-20)28-12-10-17(15-28)25-11-13-29;/h6-9,16-17,25,29H,1-5,10-15H2,(H,26,30);1H/t17-;/m0./s1.
What are the key properties of 6-chloro-N-(cyclohexylmethyl)-2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide;hydrochloride?
6-chloro-N-(cyclohexylmethyl)-2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide;hydrochloride has a molecular weight of 467.44 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(cyclohexylmethyl)-2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide;hydrochloride is sourced from PubChem (CID 68809668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).