1-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol

C26H35ClN2O — CID 142015485

IUPAC1-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
SMILESOC1(CCCc2ccccc2)CCN(C[C@H]2CCN(Cc3ccccc3Cl)C2)CC1
InChIInChI=1S/C26H35ClN2O/c27-25-11-5-4-10-24(25)21-29-16-12-23(20-29)19-28-17-14-26(30,15-18-28)13-6-9-22-7-2-1-3-8-22/h1-5,7-8,10-11,23,30H,6,9,12-21H2/t23-/m1/s1
InChIKeyKQIAQSGKKKFQFJ-HSZRJFAPSA-N
MW427.03 g/mol
LogP5.01
Rot. Bonds8

About 1-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol

1-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol (PubChem CID 142015485) has the molecular formula C26H35ClN2O and a molecular weight of 427.03 g/mol. Its IUPAC name is 1-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
PubChem CID142015485
Molecular FormulaC26H35ClN2O
Molecular Weight427.03 g/mol
Exact Mass426.24
IUPAC Name1-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
SMILESOC1(CCCc2ccccc2)CCN(C[C@H]2CCN(Cc3ccccc3Cl)C2)CC1
InChIInChI=1S/C26H35ClN2O/c27-25-11-5-4-10-24(25)21-29-16-12-23(20-29)19-28-17-14-26(30,15-18-28)13-6-9-22-7-2-1-3-8-22/h1-5,7-8,10-11,23,30H,6,9,12-21H2/t23-/m1/s1
InChIKeyKQIAQSGKKKFQFJ-HSZRJFAPSA-N
XLogP5.01
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.03
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N'-diamino-4-[3-[1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]benzenecarboximidamide;thiophene
CID 142015365
2-(4-chlorophenyl)-2-[(3R)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 142021302
(4-chloro-3-methylphenyl)-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene
CID 142015563
1-[[1-[(2,3-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
CID 20694329
1-benzyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 71930473
1-[(1-benzylpyrrolidin-3-yl)methyl]-4-(2-methyl-3-phenylpropyl)piperidin-4-ol
CID 142015465
(2,3-dichlorophenyl)-[(3R)-3-[[4-hydroxy-4-[3-(4-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 142015332
1-benzyl-4-(2-phenylethyl)piperidin-4-ol
CID 143477186
1-methyl-4-(3-phenylpropyl)piperidin-4-ol
CID 65146368
(3-chloro-4-methylphenyl)-[(3R)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene
CID 142015291
1-[(2-chlorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917385
(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119933654

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol?
The IUPAC name of 1-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol (CID 142015485) is 1-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol.
What is the SMILES notation for 1-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol?
The canonical SMILES for 1-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol is OC1(CCCc2ccccc2)CCN(C[C@H]2CCN(Cc3ccccc3Cl)C2)CC1.
What is the InChIKey of 1-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol?
The InChIKey is KQIAQSGKKKFQFJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H35ClN2O/c27-25-11-5-4-10-24(25)21-29-16-12-23(20-29)19-28-17-14-26(30,15-18-28)13-6-9-22-7-2-1-3-8-22/h1-5,7-8,10-11,23,30H,6,9,12-21H2/t23-/m1/s1.
What are the key properties of 1-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol?
1-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol has a molecular weight of 427.03 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol is sourced from PubChem (CID 142015485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).