(2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone

C31H41N2O2+ — CID 76819458

IUPAC(2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone
SMILESCc1cccc2c1OCCC21C[NH2+]CC1C(=O)N1CCC(c2ccccc2)CC1C1CCCCC1
InChIInChI=1S/C31H40N2O2/c1-22-9-8-14-26-29(22)35-18-16-31(26)21-32-20-27(31)30(34)33-17-15-25(23-10-4-2-5-11-23)19-28(33)24-12-6-3-7-13-24/h2,4-5,8-11,14,24-25,27-28,32H,3,6-7,12-13,15-21H2,1H3/p+1
InChIKeyFCFSQEYFJUCPMN-UHFFFAOYSA-O
MW473.68 g/mol
LogP4.56
Rot. Bonds3

About (2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone

(2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone (PubChem CID 76819458) has the molecular formula C31H41N2O2+ and a molecular weight of 473.68 g/mol. Its IUPAC name is (2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone.

Molecular Properties

Compound Name(2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone
PubChem CID76819458
Molecular FormulaC31H41N2O2+
Molecular Weight473.68 g/mol
Exact Mass473.32
IUPAC Name(2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone
SMILESCc1cccc2c1OCCC21C[NH2+]CC1C(=O)N1CCC(c2ccccc2)CC1C1CCCCC1
InChIInChI=1S/C31H40N2O2/c1-22-9-8-14-26-29(22)35-18-16-31(26)21-32-20-27(31)30(34)33-17-15-25(23-10-4-2-5-11-23)19-28(33)24-12-6-3-7-13-24/h2,4-5,8-11,14,24-25,27-28,32H,3,6-7,12-13,15-21H2,1H3/p+1
InChIKeyFCFSQEYFJUCPMN-UHFFFAOYSA-O
XLogP4.56
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.68
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-cyclopropyloxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone chloride
CID 162036856
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(5R)-9-methoxyspiro[3,4-dihydro-1H-2-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549485
[(3'S,4R)-8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride
CID 160662714
[(4'S,5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-naphthalene-5,3'-pyrrolidin-1-ium]-1-yl]methyl-methylazanium
CID 58549076
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549623
[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone chloride
CID 161349417
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549394
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-methoxyspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549349
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4R)-8-cyclopropylspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 58549420
[(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone
CID 58549186
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,8S)-2-methylspiro[1,5,6,7-tetrahydroimidazo[1,2-a]pyridin-4-ium-8,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549483
[(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,6R)-spiro[3,7,8,9-tetrahydro-2H-benzo[g][1]benzofuran-6,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549380

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone?
The IUPAC name of (2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone (CID 76819458) is (2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone.
What is the SMILES notation for (2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone?
The canonical SMILES for (2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone is Cc1cccc2c1OCCC21C[NH2+]CC1C(=O)N1CCC(c2ccccc2)CC1C1CCCCC1.
What is the InChIKey of (2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone?
The InChIKey is FCFSQEYFJUCPMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H40N2O2/c1-22-9-8-14-26-29(22)35-18-16-31(26)21-32-20-27(31)30(34)33-17-15-25(23-10-4-2-5-11-23)19-28(33)24-12-6-3-7-13-24/h2,4-5,8-11,14,24-25,27-28,32H,3,6-7,12-13,15-21H2,1H3/p+1.
What are the key properties of (2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone?
(2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone has a molecular weight of 473.68 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone is sourced from PubChem (CID 76819458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).