[(3S)-3-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-cyclopropylmethanone

C26H30N2O2 — CID 97245302

IUPAC[(3S)-3-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCC[C@H](C(=O)N2CCc3ccccc3[C@H]2Cc2ccccc2)C1
InChIInChI=1S/C26H30N2O2/c29-25(21-12-13-21)27-15-6-10-22(18-27)26(30)28-16-14-20-9-4-5-11-23(20)24(28)17-19-7-2-1-3-8-19/h1-5,7-9,11,21-22,24H,6,10,12-18H2/t22-,24+/m0/s1
InChIKeyUCOIXSYSNRHPSX-LADGPHEKSA-N
MW402.54 g/mol
LogP4.00
Rot. Bonds4

About [(3S)-3-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-cyclopropylmethanone

[(3S)-3-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-cyclopropylmethanone (PubChem CID 97245302) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is [(3S)-3-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3S)-3-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-cyclopropylmethanone
PubChem CID97245302
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name[(3S)-3-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCC[C@H](C(=O)N2CCc3ccccc3[C@H]2Cc2ccccc2)C1
InChIInChI=1S/C26H30N2O2/c29-25(21-12-13-21)27-15-6-10-22(18-27)26(30)28-16-14-20-9-4-5-11-23(20)24(28)17-19-7-2-1-3-8-19/h1-5,7-9,11,21-22,24H,6,10,12-18H2/t22-,24+/m0/s1
InChIKeyUCOIXSYSNRHPSX-LADGPHEKSA-N
XLogP4.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3S)-3-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-cyclopropylmethanone with MolForge

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Related Compounds

(5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one
CID 97248620
(2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 99704618
(3-benzylpyrrolidin-1-yl)-cyclobutylmethanone
CID 110874334
3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122018056
(3R)-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)piperidine-3-carboxylic acid
CID 81127897
1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone
CID 124626452
1-[(3R)-3-[(2R)-2-benzylpiperidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 95297085
2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212681
2-(cyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232405
2-[benzyl-[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]acetic acid
CID 119196915
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]piperidine-3-carboxylic acid
CID 84588598
(3S)-1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]piperidine-3-carboxylic acid
CID 119174002

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3S)-3-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-cyclopropylmethanone (CID 97245302) is [(3S)-3-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3S)-3-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3S)-3-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCC[C@H](C(=O)N2CCc3ccccc3[C@H]2Cc2ccccc2)C1.
What is the InChIKey of [(3S)-3-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-cyclopropylmethanone?
The InChIKey is UCOIXSYSNRHPSX-LADGPHEKSA-N. The full InChI is InChI=1S/C26H30N2O2/c29-25(21-12-13-21)27-15-6-10-22(18-27)26(30)28-16-14-20-9-4-5-11-23(20)24(28)17-19-7-2-1-3-8-19/h1-5,7-9,11,21-22,24H,6,10,12-18H2/t22-,24+/m0/s1.
What are the key properties of [(3S)-3-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-cyclopropylmethanone?
[(3S)-3-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-cyclopropylmethanone has a molecular weight of 402.54 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 97245302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).