(2S)-N-[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]piperidin-4-yl]-2-phenylbutanamide

C31H35N3O2 — CID 93291110

IUPAC(2S)-N-[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]piperidin-4-yl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)NC1CCN(c2ccccc2C(=O)N2CCc3ccccc3C2)CC1)c1ccccc1
InChIInChI=1S/C31H35N3O2/c1-2-27(24-11-4-3-5-12-24)30(35)32-26-17-20-33(21-18-26)29-15-9-8-14-28(29)31(36)34-19-16-23-10-6-7-13-25(23)22-34/h3-15,26-27H,2,16-22H2,1H3,(H,32,35)/t27-/m0/s1
InChIKeyRDQOPGHZZHIIAJ-MHZLTWQESA-N
MW481.64 g/mol
LogP5.16
Rot. Bonds6

About (2S)-N-[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]piperidin-4-yl]-2-phenylbutanamide

(2S)-N-[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]piperidin-4-yl]-2-phenylbutanamide (PubChem CID 93291110) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is (2S)-N-[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]piperidin-4-yl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]piperidin-4-yl]-2-phenylbutanamide
PubChem CID93291110
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name(2S)-N-[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]piperidin-4-yl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)NC1CCN(c2ccccc2C(=O)N2CCc3ccccc3C2)CC1)c1ccccc1
InChIInChI=1S/C31H35N3O2/c1-2-27(24-11-4-3-5-12-24)30(35)32-26-17-20-33(21-18-26)29-15-9-8-14-28(29)31(36)34-19-16-23-10-6-7-13-25(23)22-34/h3-15,26-27H,2,16-22H2,1H3,(H,32,35)/t27-/m0/s1
InChIKeyRDQOPGHZZHIIAJ-MHZLTWQESA-N
XLogP5.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]piperidin-4-yl]acetamide
CID 42848271
2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]-N-[(1R)-1-phenylethyl]benzamide
CID 93291002
(2S)-N-(1-methylpiperidin-4-yl)-2-phenylbutanamide
CID 1246145
N-(cyclohexylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide
CID 93324127
N-(furan-2-ylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide
CID 93324043
N-[1-(3-methylbutanoyl)piperidin-4-yl]-2-phenylbutanamide
CID 51093701
4-ethyl-N-[1-[2-(4-methylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]benzamide
CID 46156215
N-cycloheptyl-2-phenylbutanamide
CID 2890971
N-cyclopropyl-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide
CID 1066233
2-(4-benzamidopiperidin-1-yl)-N-butan-2-ylbenzamide
CID 46037432
N-(4-aminocyclohexyl)-2-phenylbutanamide
CID 43653055
N-butan-2-yl-2-[4-(2-methylpropanoylamino)piperidin-1-yl]benzamide
CID 42848022

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]piperidin-4-yl]-2-phenylbutanamide?
The IUPAC name of (2S)-N-[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]piperidin-4-yl]-2-phenylbutanamide (CID 93291110) is (2S)-N-[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]piperidin-4-yl]-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]piperidin-4-yl]-2-phenylbutanamide?
The canonical SMILES for (2S)-N-[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]piperidin-4-yl]-2-phenylbutanamide is CC[C@H](C(=O)NC1CCN(c2ccccc2C(=O)N2CCc3ccccc3C2)CC1)c1ccccc1.
What is the InChIKey of (2S)-N-[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]piperidin-4-yl]-2-phenylbutanamide?
The InChIKey is RDQOPGHZZHIIAJ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H35N3O2/c1-2-27(24-11-4-3-5-12-24)30(35)32-26-17-20-33(21-18-26)29-15-9-8-14-28(29)31(36)34-19-16-23-10-6-7-13-25(23)22-34/h3-15,26-27H,2,16-22H2,1H3,(H,32,35)/t27-/m0/s1.
What are the key properties of (2S)-N-[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]piperidin-4-yl]-2-phenylbutanamide?
(2S)-N-[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]piperidin-4-yl]-2-phenylbutanamide has a molecular weight of 481.64 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]piperidin-4-yl]-2-phenylbutanamide is sourced from PubChem (CID 93291110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).