1-[(3-iodophenyl)methyl]-6-(4-phenylpiperidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol

C27H35IN2O — CID 57226664

IUPAC1-[(3-iodophenyl)methyl]-6-(4-phenylpiperidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol
SMILESOC1CC2C(CCCN2Cc2cccc(I)c2)CC1N1CCC(c2ccccc2)CC1
InChIInChI=1S/C27H35IN2O/c28-24-10-4-6-20(16-24)19-30-13-5-9-23-17-26(27(31)18-25(23)30)29-14-11-22(12-15-29)21-7-2-1-3-8-21/h1-4,6-8,10,16,22-23,25-27,31H,5,9,11-15,17-19H2
InChIKeyVBFROMGJGLRPSF-UHFFFAOYSA-N
MW530.49 g/mol
LogP5.27
Rot. Bonds4

About 1-[(3-iodophenyl)methyl]-6-(4-phenylpiperidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol

1-[(3-iodophenyl)methyl]-6-(4-phenylpiperidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol (PubChem CID 57226664) has the molecular formula C27H35IN2O and a molecular weight of 530.49 g/mol. Its IUPAC name is 1-[(3-iodophenyl)methyl]-6-(4-phenylpiperidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol.

Molecular Properties

Compound Name1-[(3-iodophenyl)methyl]-6-(4-phenylpiperidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol
PubChem CID57226664
Molecular FormulaC27H35IN2O
Molecular Weight530.49 g/mol
Exact Mass530.18
IUPAC Name1-[(3-iodophenyl)methyl]-6-(4-phenylpiperidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol
SMILESOC1CC2C(CCCN2Cc2cccc(I)c2)CC1N1CCC(c2ccccc2)CC1
InChIInChI=1S/C27H35IN2O/c28-24-10-4-6-20(16-24)19-30-13-5-9-23-17-26(27(31)18-25(23)30)29-14-11-22(12-15-29)21-7-2-1-3-8-21/h1-4,6-8,10,16,22-23,25-27,31H,5,9,11-15,17-19H2
InChIKeyVBFROMGJGLRPSF-UHFFFAOYSA-N
XLogP5.27
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-1-[(3-iodophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol;dihydrochloride
CID 52949024
3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile
CID 117045351
(3R,4R)-1-(3-iodophenyl)-3-(4-phenylpiperidin-1-yl)piperidin-4-ol
CID 56669479
trans-(1R,2R)-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol
CID 659840
(3R,4R)-1-[(3-bromophenyl)methyl]-4-(4-phenylpiperidin-1-yl)piperidin-3-ol
CID 11743349
(3R,4R)-1-[(3-methylphenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol
CID 10451433
3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
CID 122028648
trans-(1R,6R)-6-(4-phenylpiperidin-1-yl)-2,3-ditritiocyclohexan-1-ol
CID 73350360
1-[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methylmethanamine
CID 102728495
(4aR,6R,7R,8aR)-7-hydroxy-6-(4-phenylpiperidin-1-yl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]oxazin-3-one
CID 102320437
(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 161179572
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587

Frequently Asked Questions

What is the IUPAC name of 1-[(3-iodophenyl)methyl]-6-(4-phenylpiperidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol?
The IUPAC name of 1-[(3-iodophenyl)methyl]-6-(4-phenylpiperidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol (CID 57226664) is 1-[(3-iodophenyl)methyl]-6-(4-phenylpiperidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol.
What is the SMILES notation for 1-[(3-iodophenyl)methyl]-6-(4-phenylpiperidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol?
The canonical SMILES for 1-[(3-iodophenyl)methyl]-6-(4-phenylpiperidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol is OC1CC2C(CCCN2Cc2cccc(I)c2)CC1N1CCC(c2ccccc2)CC1.
What is the InChIKey of 1-[(3-iodophenyl)methyl]-6-(4-phenylpiperidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol?
The InChIKey is VBFROMGJGLRPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35IN2O/c28-24-10-4-6-20(16-24)19-30-13-5-9-23-17-26(27(31)18-25(23)30)29-14-11-22(12-15-29)21-7-2-1-3-8-21/h1-4,6-8,10,16,22-23,25-27,31H,5,9,11-15,17-19H2.
What are the key properties of 1-[(3-iodophenyl)methyl]-6-(4-phenylpiperidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol?
1-[(3-iodophenyl)methyl]-6-(4-phenylpiperidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol has a molecular weight of 530.49 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-iodophenyl)methyl]-6-(4-phenylpiperidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol is sourced from PubChem (CID 57226664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).