N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-6-chloro-4-oxochromene-2-carboxamide;hydrochloride

C26H30Cl2N2O3 — CID 52988291

IUPACN-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-6-chloro-4-oxochromene-2-carboxamide;hydrochloride
SMILESCC(C)(C)c1ccc(C(CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)N2CCCC2)cc1.Cl
InChIInChI=1S/C26H29ClN2O3.ClH/c1-26(2,3)18-8-6-17(7-9-18)21(29-12-4-5-13-29)16-28-25(31)24-15-22(30)20-14-19(27)10-11-23(20)32-24;/h6-11,14-15,21H,4-5,12-13,16H2,1-3H3,(H,28,31);1H
InChIKeyOMBKXLLXFGTNDU-UHFFFAOYSA-N
MW489.44 g/mol
LogP5.73
Rot. Bonds5

About N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-6-chloro-4-oxochromene-2-carboxamide;hydrochloride

N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-6-chloro-4-oxochromene-2-carboxamide;hydrochloride (PubChem CID 52988291) has the molecular formula C26H30Cl2N2O3 and a molecular weight of 489.44 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-6-chloro-4-oxochromene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-6-chloro-4-oxochromene-2-carboxamide;hydrochloride
PubChem CID52988291
Molecular FormulaC26H30Cl2N2O3
Molecular Weight489.44 g/mol
Exact Mass488.16
IUPAC NameN-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-6-chloro-4-oxochromene-2-carboxamide;hydrochloride
SMILESCC(C)(C)c1ccc(C(CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)N2CCCC2)cc1.Cl
InChIInChI=1S/C26H29ClN2O3.ClH/c1-26(2,3)18-8-6-17(7-9-18)21(29-12-4-5-13-29)16-28-25(31)24-15-22(30)20-14-19(27)10-11-23(20)32-24;/h6-11,14-15,21H,4-5,12-13,16H2,1-3H3,(H,28,31);1H
InChIKeyOMBKXLLXFGTNDU-UHFFFAOYSA-N
XLogP5.73
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 35574606
6-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 45154906
N-[2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 50751397
N-[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-6-methyl-4-oxochromene-2-carboxamide
CID 35574240
6-chloro-N-[2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-4-oxochromene-2-carboxamide
CID 45155230
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
7-bromo-N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide;hydrochloride
CID 52988347
6-chloro-4-oxo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)chromene-2-carboxamide;hydrochloride
CID 52985434
6-ethyl-N-[2-(4-ethylphenyl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 50751394
6-ethyl-N-[(2S)-2-(4-ethylphenyl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 35671586
N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6-chloro-4-oxochromene-2-carboxamide
CID 35575825

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-6-chloro-4-oxochromene-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-6-chloro-4-oxochromene-2-carboxamide;hydrochloride (CID 52988291) is N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-6-chloro-4-oxochromene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-6-chloro-4-oxochromene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-6-chloro-4-oxochromene-2-carboxamide;hydrochloride is CC(C)(C)c1ccc(C(CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)N2CCCC2)cc1.Cl.
What is the InChIKey of N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-6-chloro-4-oxochromene-2-carboxamide;hydrochloride?
The InChIKey is OMBKXLLXFGTNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O3.ClH/c1-26(2,3)18-8-6-17(7-9-18)21(29-12-4-5-13-29)16-28-25(31)24-15-22(30)20-14-19(27)10-11-23(20)32-24;/h6-11,14-15,21H,4-5,12-13,16H2,1-3H3,(H,28,31);1H.
What are the key properties of N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-6-chloro-4-oxochromene-2-carboxamide;hydrochloride?
N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-6-chloro-4-oxochromene-2-carboxamide;hydrochloride has a molecular weight of 489.44 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-6-chloro-4-oxochromene-2-carboxamide;hydrochloride is sourced from PubChem (CID 52988291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).