6-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide

C23H23ClN2O4 — CID 45154906

IUPAC6-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)N2CCCC2)cc1
InChIInChI=1S/C23H23ClN2O4/c1-29-17-7-4-15(5-8-17)19(26-10-2-3-11-26)14-25-23(28)22-13-20(27)18-12-16(24)6-9-21(18)30-22/h4-9,12-13,19H,2-3,10-11,14H2,1H3,(H,25,28)
InChIKeyHSSTVLSZNFDQCJ-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.02
Rot. Bonds6

About 6-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide

6-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide (PubChem CID 45154906) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is 6-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
PubChem CID45154906
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name6-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)N2CCCC2)cc1
InChIInChI=1S/C23H23ClN2O4/c1-29-17-7-4-15(5-8-17)19(26-10-2-3-11-26)14-25-23(28)22-13-20(27)18-12-16(24)6-9-21(18)30-22/h4-9,12-13,19H,2-3,10-11,14H2,1H3,(H,25,28)
InChIKeyHSSTVLSZNFDQCJ-UHFFFAOYSA-N
XLogP4.02
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 35574606
N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-6-chloro-4-oxochromene-2-carboxamide;hydrochloride
CID 52988291
6-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-7-methyl-4-oxochromene-2-carboxamide
CID 35574019
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 43843779
N-[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-6-methyl-4-oxochromene-2-carboxamide
CID 35574240
5-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 40872184
6-chloro-N-[2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-4-oxochromene-2-carboxamide
CID 45155230
7-bromo-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 35575759
6-chloro-4-oxo-N-[(2S)-2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide
CID 124711099
6-chloro-4-oxo-N-[2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide
CID 118984630
6-ethyl-N-[(2S)-2-(4-ethylphenyl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 35671586
6-ethyl-N-[2-(4-ethylphenyl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 50751394

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide?
The IUPAC name of 6-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide (CID 45154906) is 6-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide is COc1ccc(C(CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)N2CCCC2)cc1.
What is the InChIKey of 6-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide?
The InChIKey is HSSTVLSZNFDQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-29-17-7-4-15(5-8-17)19(26-10-2-3-11-26)14-25-23(28)22-13-20(27)18-12-16(24)6-9-21(18)30-22/h4-9,12-13,19H,2-3,10-11,14H2,1H3,(H,25,28).
What are the key properties of 6-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide?
6-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide has a molecular weight of 426.90 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 45154906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).