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

C26H30BrClN2O3 — CID 52988347

IUPAC7-bromo-N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide;hydrochloride
SMILESCC(C)(C)c1ccc(C(CNC(=O)c2cc(=O)c3ccc(Br)cc3o2)N2CCCC2)cc1.Cl
InChIInChI=1S/C26H29BrN2O3.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)20-11-10-19(27)14-23(20)32-24;/h6-11,14-15,21H,4-5,12-13,16H2,1-3H3,(H,28,31);1H
InChIKeyBZXVBZKAPVAQFP-UHFFFAOYSA-N
MW533.89 g/mol
LogP5.84
Rot. Bonds5

About 7-bromo-N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide;hydrochloride

7-bromo-N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide;hydrochloride (PubChem CID 52988347) has the molecular formula C26H30BrClN2O3 and a molecular weight of 533.89 g/mol. Its IUPAC name is 7-bromo-N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name7-bromo-N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide;hydrochloride
PubChem CID52988347
Molecular FormulaC26H30BrClN2O3
Molecular Weight533.89 g/mol
Exact Mass532.11
IUPAC Name7-bromo-N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide;hydrochloride
SMILESCC(C)(C)c1ccc(C(CNC(=O)c2cc(=O)c3ccc(Br)cc3o2)N2CCCC2)cc1.Cl
InChIInChI=1S/C26H29BrN2O3.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)20-11-10-19(27)14-23(20)32-24;/h6-11,14-15,21H,4-5,12-13,16H2,1-3H3,(H,28,31);1H
InChIKeyBZXVBZKAPVAQFP-UHFFFAOYSA-N
XLogP5.84
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.89
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-bromo-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 35575759
N-[2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 50751397
N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-6-chloro-4-oxochromene-2-carboxamide;hydrochloride
CID 52988291
N-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-7,8-dimethyl-4-oxochromene-2-carboxamide
CID 35576257
7-bromo-N-[(2S)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide
CID 35575481
N-[(2S)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 35671550
7-bromo-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 35575863
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide
CID 35575728
N-[2-(4-tert-butylphenyl)-2-morpholin-4-ylethyl]-6-chloro-7-methyl-4-oxochromene-2-carboxamide
CID 45155229
7-bromo-N-[2-(5-methylfuran-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-4-oxochromene-2-carboxamide;hydrochloride
CID 146052741
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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide;hydrochloride?
The IUPAC name of 7-bromo-N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide;hydrochloride (CID 52988347) is 7-bromo-N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide;hydrochloride.
What is the SMILES notation for 7-bromo-N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide;hydrochloride?
The canonical SMILES for 7-bromo-N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide;hydrochloride is CC(C)(C)c1ccc(C(CNC(=O)c2cc(=O)c3ccc(Br)cc3o2)N2CCCC2)cc1.Cl.
What is the InChIKey of 7-bromo-N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide;hydrochloride?
The InChIKey is BZXVBZKAPVAQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O3.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)20-11-10-19(27)14-23(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 7-bromo-N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide;hydrochloride?
7-bromo-N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide;hydrochloride has a molecular weight of 533.89 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide;hydrochloride is sourced from PubChem (CID 52988347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).