cis-(1S,2R)-2-(3-benzyl-4-phenylpyrrol-1-yl)cycloheptan-1-ol

C24H27NO — CID 166439187

IUPACcis-(1S,2R)-2-(3-benzyl-4-phenylpyrrol-1-yl)cycloheptan-1-ol
SMILESO[C@H]1CCCCC[C@H]1n1cc(Cc2ccccc2)c(-c2ccccc2)c1
InChIInChI=1S/C24H27NO/c26-24-15-9-3-8-14-23(24)25-17-21(16-19-10-4-1-5-11-19)22(18-25)20-12-6-2-7-13-20/h1-2,4-7,10-13,17-18,23-24,26H,3,8-9,14-16H2/t23-,24+/m1/s1
InChIKeyUYTROWCPYPGJKQ-RPWUZVMVSA-N
MW345.49 g/mol
LogP5.61
Rot. Bonds4

About cis-(1S,2R)-2-(3-benzyl-4-phenylpyrrol-1-yl)cycloheptan-1-ol

cis-(1S,2R)-2-(3-benzyl-4-phenylpyrrol-1-yl)cycloheptan-1-ol (PubChem CID 166439187) has the molecular formula C24H27NO and a molecular weight of 345.49 g/mol. Its IUPAC name is cis-(1S,2R)-2-(3-benzyl-4-phenylpyrrol-1-yl)cycloheptan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-2-(3-benzyl-4-phenylpyrrol-1-yl)cycloheptan-1-ol
PubChem CID166439187
Molecular FormulaC24H27NO
Molecular Weight345.49 g/mol
Exact Mass345.21
IUPAC Namecis-(1S,2R)-2-(3-benzyl-4-phenylpyrrol-1-yl)cycloheptan-1-ol
SMILESO[C@H]1CCCCC[C@H]1n1cc(Cc2ccccc2)c(-c2ccccc2)c1
InChIInChI=1S/C24H27NO/c26-24-15-9-3-8-14-23(24)25-17-21(16-19-10-4-1-5-11-19)22(18-25)20-12-6-2-7-13-20/h1-2,4-7,10-13,17-18,23-24,26H,3,8-9,14-16H2/t23-,24+/m1/s1
InChIKeyUYTROWCPYPGJKQ-RPWUZVMVSA-N
XLogP5.61
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-phenylpyrazol-1-yl)cycloheptan-1-ol
CID 62770073
2-(3-benzylimidazol-3-ium-1-yl)cyclohexan-1-ol chloride
CID 139241411
trans-(1R,2R)-2-(2-benzylanilino)cyclohexan-1-ol
CID 102730921
1-benzyl-2,4,5-triphenylbenzene
CID 143291526
1,1'-biphenyl;cyclohexanol
CID 142137438
trans-(1R,2R)-2-(2-benzylanilino)cyclopentan-1-ol
CID 102732984
2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexan-1-ol
CID 59422481
(1R)-2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexan-1-ol
CID 126658683
cis-(1R,2S)-2-phenylmethoxycyclohexan-1-ol
CID 10262402
cis-(1S,2R)-2-(benzylamino)cyclooctan-1-ol
CID 129411683
3-benzyl-2,5,6-triphenylpyridine
CID 102424819
(2R,3S)-1-benzyl-2-(hydroxymethyl)pyrrolidin-3-ol
CID 10998222

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(3-benzyl-4-phenylpyrrol-1-yl)cycloheptan-1-ol?
The IUPAC name of cis-(1S,2R)-2-(3-benzyl-4-phenylpyrrol-1-yl)cycloheptan-1-ol (CID 166439187) is cis-(1S,2R)-2-(3-benzyl-4-phenylpyrrol-1-yl)cycloheptan-1-ol.
What is the SMILES notation for cis-(1S,2R)-2-(3-benzyl-4-phenylpyrrol-1-yl)cycloheptan-1-ol?
The canonical SMILES for cis-(1S,2R)-2-(3-benzyl-4-phenylpyrrol-1-yl)cycloheptan-1-ol is O[C@H]1CCCCC[C@H]1n1cc(Cc2ccccc2)c(-c2ccccc2)c1.
What is the InChIKey of cis-(1S,2R)-2-(3-benzyl-4-phenylpyrrol-1-yl)cycloheptan-1-ol?
The InChIKey is UYTROWCPYPGJKQ-RPWUZVMVSA-N. The full InChI is InChI=1S/C24H27NO/c26-24-15-9-3-8-14-23(24)25-17-21(16-19-10-4-1-5-11-19)22(18-25)20-12-6-2-7-13-20/h1-2,4-7,10-13,17-18,23-24,26H,3,8-9,14-16H2/t23-,24+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(3-benzyl-4-phenylpyrrol-1-yl)cycloheptan-1-ol?
cis-(1S,2R)-2-(3-benzyl-4-phenylpyrrol-1-yl)cycloheptan-1-ol has a molecular weight of 345.49 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(3-benzyl-4-phenylpyrrol-1-yl)cycloheptan-1-ol is sourced from PubChem (CID 166439187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).