[3-(cyclopentylamino)phenyl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]methanone

C27H35N3O2 — CID 155664933

IUPAC[3-(cyclopentylamino)phenyl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1cccc(NC2CCCC2)c1)N1CCC(O)(CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C27H35N3O2/c31-26(22-8-5-11-25(18-22)28-24-9-3-4-10-24)30-16-13-27(32,14-17-30)20-29-15-12-21-6-1-2-7-23(21)19-29/h1-2,5-8,11,18,24,28,32H,3-4,9-10,12-17,19-20H2
InChIKeyNCXDCEDUOWYNSU-UHFFFAOYSA-N
MW433.60 g/mol
LogP4.07
Rot. Bonds5

About [3-(cyclopentylamino)phenyl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]methanone

[3-(cyclopentylamino)phenyl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]methanone (PubChem CID 155664933) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is [3-(cyclopentylamino)phenyl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(cyclopentylamino)phenyl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]methanone
PubChem CID155664933
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name[3-(cyclopentylamino)phenyl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1cccc(NC2CCCC2)c1)N1CCC(O)(CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C27H35N3O2/c31-26(22-8-5-11-25(18-22)28-24-9-3-4-10-24)30-16-13-27(32,14-17-30)20-29-15-12-21-6-1-2-7-23(21)19-29/h1-2,5-8,11,18,24,28,32H,3-4,9-10,12-17,19-20H2
InChIKeyNCXDCEDUOWYNSU-UHFFFAOYSA-N
XLogP4.07
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-(cyclopentylamino)phenyl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]methanone with MolForge

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Related Compounds

[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypiperidin-1-yl]-[3-(oxetan-3-ylamino)phenyl]methanone
CID 155664927
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopentan-1-ol
CID 65212502
2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone
CID 127248082
4-[(4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepane-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
CID 124953482
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-2-sulfanylbutyl]-3-(oxan-4-ylamino)benzamide
CID 123313250
4-(3-acetamidobenzoyl)-N-cyclopentylpiperazine-1-carboxamide
CID 110812202
[5-(cycloheptylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109191980
2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559474
N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8896823
N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropanamide
CID 889511
N-cyclohexyl-2-[3-(piperidine-1-carbonyl)anilino]acetamide
CID 54843492
1-cyclopentyl-3-[3-(morpholine-4-carbonyl)phenyl]urea
CID 51082716

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopentylamino)phenyl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]methanone?
The IUPAC name of [3-(cyclopentylamino)phenyl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]methanone (CID 155664933) is [3-(cyclopentylamino)phenyl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [3-(cyclopentylamino)phenyl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for [3-(cyclopentylamino)phenyl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]methanone is O=C(c1cccc(NC2CCCC2)c1)N1CCC(O)(CN2CCc3ccccc3C2)CC1.
What is the InChIKey of [3-(cyclopentylamino)phenyl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]methanone?
The InChIKey is NCXDCEDUOWYNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c31-26(22-8-5-11-25(18-22)28-24-9-3-4-10-24)30-16-13-27(32,14-17-30)20-29-15-12-21-6-1-2-7-23(21)19-29/h1-2,5-8,11,18,24,28,32H,3-4,9-10,12-17,19-20H2.
What are the key properties of [3-(cyclopentylamino)phenyl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]methanone?
[3-(cyclopentylamino)phenyl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]methanone has a molecular weight of 433.60 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopentylamino)phenyl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 155664933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).