5-(azepan-1-yl)-1-phenyl-1-(4-phenylphenyl)pent-3-yn-1-ol;hydrochloride

C29H32ClNO — CID 52997704

IUPAC5-(azepan-1-yl)-1-phenyl-1-(4-phenylphenyl)pent-3-yn-1-ol;hydrochloride
SMILESCl.OC(CC#CCN1CCCCCC1)(c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H31NO.ClH/c31-29(27-15-7-4-8-16-27,21-9-12-24-30-22-10-1-2-11-23-30)28-19-17-26(18-20-28)25-13-5-3-6-14-25;/h3-8,13-20,31H,1-2,10-11,21-24H2;1H
InChIKeyLQWJBQLNKCSBGL-UHFFFAOYSA-N
MW446.03 g/mol
LogP6.28
Rot. Bonds5

About 5-(azepan-1-yl)-1-phenyl-1-(4-phenylphenyl)pent-3-yn-1-ol;hydrochloride

5-(azepan-1-yl)-1-phenyl-1-(4-phenylphenyl)pent-3-yn-1-ol;hydrochloride (PubChem CID 52997704) has the molecular formula C29H32ClNO and a molecular weight of 446.03 g/mol. Its IUPAC name is 5-(azepan-1-yl)-1-phenyl-1-(4-phenylphenyl)pent-3-yn-1-ol;hydrochloride.

Molecular Properties

Compound Name5-(azepan-1-yl)-1-phenyl-1-(4-phenylphenyl)pent-3-yn-1-ol;hydrochloride
PubChem CID52997704
Molecular FormulaC29H32ClNO
Molecular Weight446.03 g/mol
Exact Mass445.22
IUPAC Name5-(azepan-1-yl)-1-phenyl-1-(4-phenylphenyl)pent-3-yn-1-ol;hydrochloride
SMILESCl.OC(CC#CCN1CCCCCC1)(c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H31NO.ClH/c31-29(27-15-7-4-8-16-27,21-9-12-24-30-22-10-1-2-11-23-30)28-19-17-26(18-20-28)25-13-5-3-6-14-25;/h3-8,13-20,31H,1-2,10-11,21-24H2;1H
InChIKeyLQWJBQLNKCSBGL-UHFFFAOYSA-N
XLogP6.28
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.03
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-1-phenyl-5-piperidin-1-ylpent-3-yn-1-ol
CID 2835415
4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride
CID 2915878
2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol
CID 3147113
(3S)-2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol
CID 831838
2-cyclohexyl-2-hydroxy-2-phenyl-N-(4-piperidin-1-ylbut-2-ynyl)acetamide
CID 15023468
1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
CID 24837075
1-cyclopentyl-5-(4-methylpiperazin-1-yl)-1-phenylpent-3-yn-1-ol;hydrochloride
CID 5309456
5-(azepan-1-ium-1-yl)-1,1-diphenylpent-3-yn-1-ol chloride
CID 44657108
(1R)-1-cyclopentyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
CID 750153
carbon monoxide;1-(4-chlorophenyl)-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol;bis(cobalt(3+))
CID 5243492
1-cyclopentyl-5-morpholin-4-yl-1-phenylpent-3-yn-1-ol
CID 3796182
3-methyl-1,1-diphenyl-4-pyrrolidin-1-ylbutan-1-ol;hydrochloride
CID 3060750

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-1-phenyl-1-(4-phenylphenyl)pent-3-yn-1-ol;hydrochloride?
The IUPAC name of 5-(azepan-1-yl)-1-phenyl-1-(4-phenylphenyl)pent-3-yn-1-ol;hydrochloride (CID 52997704) is 5-(azepan-1-yl)-1-phenyl-1-(4-phenylphenyl)pent-3-yn-1-ol;hydrochloride.
What is the SMILES notation for 5-(azepan-1-yl)-1-phenyl-1-(4-phenylphenyl)pent-3-yn-1-ol;hydrochloride?
The canonical SMILES for 5-(azepan-1-yl)-1-phenyl-1-(4-phenylphenyl)pent-3-yn-1-ol;hydrochloride is Cl.OC(CC#CCN1CCCCCC1)(c1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-(azepan-1-yl)-1-phenyl-1-(4-phenylphenyl)pent-3-yn-1-ol;hydrochloride?
The InChIKey is LQWJBQLNKCSBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO.ClH/c31-29(27-15-7-4-8-16-27,21-9-12-24-30-22-10-1-2-11-23-30)28-19-17-26(18-20-28)25-13-5-3-6-14-25;/h3-8,13-20,31H,1-2,10-11,21-24H2;1H.
What are the key properties of 5-(azepan-1-yl)-1-phenyl-1-(4-phenylphenyl)pent-3-yn-1-ol;hydrochloride?
5-(azepan-1-yl)-1-phenyl-1-(4-phenylphenyl)pent-3-yn-1-ol;hydrochloride has a molecular weight of 446.03 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-1-phenyl-1-(4-phenylphenyl)pent-3-yn-1-ol;hydrochloride is sourced from PubChem (CID 52997704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).