7-bromo-4'-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-N-phenylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-carboxamide

C37H43BrN4O2 — CID 76819846

IUPAC7-bromo-4'-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-N-phenylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-carboxamide
SMILESO=C(Nc1ccccc1)N1Cc2cc(Br)ccc2C2(CNCC2C(=O)N2CCC(c3ccccc3)CC2C2CCCCC2)C1
InChIInChI=1S/C37H43BrN4O2/c38-30-16-17-32-29(20-30)23-41(36(44)40-31-14-8-3-9-15-31)25-37(32)24-39-22-33(37)35(43)42-19-18-28(26-10-4-1-5-11-26)21-34(42)27-12-6-2-7-13-27/h1,3-5,8-11,14-17,20,27-28,33-34,39H,2,6-7,12-13,18-19,21-25H2,(H,40,44)
InChIKeyAZEFWTKDYVCMCN-UHFFFAOYSA-N
MW655.68 g/mol
LogP7.31
Rot. Bonds4

About 7-bromo-4'-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-N-phenylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-carboxamide

7-bromo-4'-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-N-phenylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-carboxamide (PubChem CID 76819846) has the molecular formula C37H43BrN4O2 and a molecular weight of 655.68 g/mol. Its IUPAC name is 7-bromo-4'-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-N-phenylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-carboxamide.

Molecular Properties

Compound Name7-bromo-4'-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-N-phenylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-carboxamide
PubChem CID76819846
Molecular FormulaC37H43BrN4O2
Molecular Weight655.68 g/mol
Exact Mass654.26
IUPAC Name7-bromo-4'-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-N-phenylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-carboxamide
SMILESO=C(Nc1ccccc1)N1Cc2cc(Br)ccc2C2(CNCC2C(=O)N2CCC(c3ccccc3)CC2C2CCCCC2)C1
InChIInChI=1S/C37H43BrN4O2/c38-30-16-17-32-29(20-30)23-41(36(44)40-31-14-8-3-9-15-31)25-37(32)24-39-22-33(37)35(43)42-19-18-28(26-10-4-1-5-11-26)21-34(42)27-12-6-2-7-13-27/h1,3-5,8-11,14-17,20,27-28,33-34,39H,2,6-7,12-13,18-19,21-25H2,(H,40,44)
InChIKeyAZEFWTKDYVCMCN-UHFFFAOYSA-N
XLogP7.31
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.68
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2-cyclohexyl-4-phenylpiperidin-1-yl)-(2,7-dimethylspiro[1,3-dihydroisoquinoline-4,4'-pyrrolidine]-3'-yl)methanone
CID 76819578
[(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone
CID 58549186
(5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidine]-8-one
CID 123965764
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methoxyspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone
CID 58548951
N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]acetamide
CID 58549530
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-(methylaminomethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]methanone
CID 58549077
methyl N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]carbamate
CID 58549153
methyl N-[2-chloro-4'-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]carbamate
CID 76819622
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4R)-8-cyclopropylspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 58549420
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepine-5,4'-pyrrolidine]-3'-yl]methanone
CID 58549093
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(5S)-2,8-dimethylspiro[6,7,8,9-tetrahydropyrido[2,3-d]azepine-5,4'-pyrrolidine]-3'-yl]methanone
CID 58549125
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone
CID 123875864

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4'-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-N-phenylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-carboxamide?
The IUPAC name of 7-bromo-4'-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-N-phenylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-carboxamide (CID 76819846) is 7-bromo-4'-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-N-phenylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-carboxamide.
What is the SMILES notation for 7-bromo-4'-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-N-phenylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-carboxamide?
The canonical SMILES for 7-bromo-4'-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-N-phenylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-carboxamide is O=C(Nc1ccccc1)N1Cc2cc(Br)ccc2C2(CNCC2C(=O)N2CCC(c3ccccc3)CC2C2CCCCC2)C1.
What is the InChIKey of 7-bromo-4'-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-N-phenylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-carboxamide?
The InChIKey is AZEFWTKDYVCMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43BrN4O2/c38-30-16-17-32-29(20-30)23-41(36(44)40-31-14-8-3-9-15-31)25-37(32)24-39-22-33(37)35(43)42-19-18-28(26-10-4-1-5-11-26)21-34(42)27-12-6-2-7-13-27/h1,3-5,8-11,14-17,20,27-28,33-34,39H,2,6-7,12-13,18-19,21-25H2,(H,40,44).
What are the key properties of 7-bromo-4'-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-N-phenylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-carboxamide?
7-bromo-4'-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-N-phenylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-carboxamide has a molecular weight of 655.68 g/mol, XLogP of 7.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4'-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-N-phenylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-carboxamide is sourced from PubChem (CID 76819846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).