1-[(1S,2R)-2-[4-(1-benzylpiperidin-4-yl)-2,3-dihydro-1H-isoquinolin-4-yl]cyclopentyl]-3-methylurea

C28H38N4O — CID 138651485

IUPAC1-[(1S,2R)-2-[4-(1-benzylpiperidin-4-yl)-2,3-dihydro-1H-isoquinolin-4-yl]cyclopentyl]-3-methylurea
SMILESCNC(=O)N[C@H]1CCC[C@@H]1C1(C2CCN(Cc3ccccc3)CC2)CNCc2ccccc21
InChIInChI=1S/C28H38N4O/c1-29-27(33)31-26-13-7-12-25(26)28(20-30-18-22-10-5-6-11-24(22)28)23-14-16-32(17-15-23)19-21-8-3-2-4-9-21/h2-6,8-11,23,25-26,30H,7,12-20H2,1H3,(H2,29,31,33)/t25-,26-,28?/m0/s1
InChIKeyLPBDSAKBTRIUCH-QIELNMHASA-N
MW446.64 g/mol
LogP4.04
Rot. Bonds5

About 1-[(1S,2R)-2-[4-(1-benzylpiperidin-4-yl)-2,3-dihydro-1H-isoquinolin-4-yl]cyclopentyl]-3-methylurea

1-[(1S,2R)-2-[4-(1-benzylpiperidin-4-yl)-2,3-dihydro-1H-isoquinolin-4-yl]cyclopentyl]-3-methylurea (PubChem CID 138651485) has the molecular formula C28H38N4O and a molecular weight of 446.64 g/mol. Its IUPAC name is 1-[(1S,2R)-2-[4-(1-benzylpiperidin-4-yl)-2,3-dihydro-1H-isoquinolin-4-yl]cyclopentyl]-3-methylurea.

Molecular Properties

Compound Name1-[(1S,2R)-2-[4-(1-benzylpiperidin-4-yl)-2,3-dihydro-1H-isoquinolin-4-yl]cyclopentyl]-3-methylurea
PubChem CID138651485
Molecular FormulaC28H38N4O
Molecular Weight446.64 g/mol
Exact Mass446.30
IUPAC Name1-[(1S,2R)-2-[4-(1-benzylpiperidin-4-yl)-2,3-dihydro-1H-isoquinolin-4-yl]cyclopentyl]-3-methylurea
SMILESCNC(=O)N[C@H]1CCC[C@@H]1C1(C2CCN(Cc3ccccc3)CC2)CNCc2ccccc21
InChIInChI=1S/C28H38N4O/c1-29-27(33)31-26-13-7-12-25(26)28(20-30-18-22-10-5-6-11-24(22)28)23-14-16-32(17-15-23)19-21-8-3-2-4-9-21/h2-6,8-11,23,25-26,30H,7,12-20H2,1H3,(H2,29,31,33)/t25-,26-,28?/m0/s1
InChIKeyLPBDSAKBTRIUCH-QIELNMHASA-N
XLogP4.04
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,2R)-2-[4-(1-benzylpiperidin-4-yl)-2,3-dihydro-1H-isoquinolin-4-yl]cyclopentyl]-3-methylurea with MolForge

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Related Compounds

4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-2,3-dihydro-1H-isoquinoline
CID 145397347
methyl 4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate
CID 145397379
N-[(1S,2R)-2-(4-cyclohexyl-2-ethyl-1,3-dihydroisoquinolin-4-yl)cyclopentyl]acetamide
CID 159682516
2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11934678
1-(1-benzylpiperidin-4-yl)-3-(1-methylcyclobutyl)urea
CID 136517668
N-(1-benzylpiperidin-4-yl)-3-methylpiperidine-3-carboxamide;dihydrochloride
CID 119946069
N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529
1-(1-benzylpiperidin-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 110902615
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]urea
CID 95930533
1-(1-benzylpiperidin-4-yl)butane-1,3-dione
CID 82665728
1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea
CID 130943422
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-[4-(1-benzylpiperidin-4-yl)-2,3-dihydro-1H-isoquinolin-4-yl]cyclopentyl]-3-methylurea?
The IUPAC name of 1-[(1S,2R)-2-[4-(1-benzylpiperidin-4-yl)-2,3-dihydro-1H-isoquinolin-4-yl]cyclopentyl]-3-methylurea (CID 138651485) is 1-[(1S,2R)-2-[4-(1-benzylpiperidin-4-yl)-2,3-dihydro-1H-isoquinolin-4-yl]cyclopentyl]-3-methylurea.
What is the SMILES notation for 1-[(1S,2R)-2-[4-(1-benzylpiperidin-4-yl)-2,3-dihydro-1H-isoquinolin-4-yl]cyclopentyl]-3-methylurea?
The canonical SMILES for 1-[(1S,2R)-2-[4-(1-benzylpiperidin-4-yl)-2,3-dihydro-1H-isoquinolin-4-yl]cyclopentyl]-3-methylurea is CNC(=O)N[C@H]1CCC[C@@H]1C1(C2CCN(Cc3ccccc3)CC2)CNCc2ccccc21.
What is the InChIKey of 1-[(1S,2R)-2-[4-(1-benzylpiperidin-4-yl)-2,3-dihydro-1H-isoquinolin-4-yl]cyclopentyl]-3-methylurea?
The InChIKey is LPBDSAKBTRIUCH-QIELNMHASA-N. The full InChI is InChI=1S/C28H38N4O/c1-29-27(33)31-26-13-7-12-25(26)28(20-30-18-22-10-5-6-11-24(22)28)23-14-16-32(17-15-23)19-21-8-3-2-4-9-21/h2-6,8-11,23,25-26,30H,7,12-20H2,1H3,(H2,29,31,33)/t25-,26-,28?/m0/s1.
What are the key properties of 1-[(1S,2R)-2-[4-(1-benzylpiperidin-4-yl)-2,3-dihydro-1H-isoquinolin-4-yl]cyclopentyl]-3-methylurea?
1-[(1S,2R)-2-[4-(1-benzylpiperidin-4-yl)-2,3-dihydro-1H-isoquinolin-4-yl]cyclopentyl]-3-methylurea has a molecular weight of 446.64 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-[4-(1-benzylpiperidin-4-yl)-2,3-dihydro-1H-isoquinolin-4-yl]cyclopentyl]-3-methylurea is sourced from PubChem (CID 138651485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).