(3S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide

C19H27N3O2 — CID 95589740

IUPAC(3S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide
SMILESCC(C)[C@@H](C(=O)N1CC[C@H](C(N)=O)C1)N1CCc2ccccc2C1
InChIInChI=1S/C19H27N3O2/c1-13(2)17(19(24)22-10-8-16(12-22)18(20)23)21-9-7-14-5-3-4-6-15(14)11-21/h3-6,13,16-17H,7-12H2,1-2H3,(H2,20,23)/t16-,17-/m0/s1
InChIKeyCPAOGIQNWDHBJV-IRXDYDNUSA-N
MW329.44 g/mol
LogP1.40
Rot. Bonds4

About (3S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide

(3S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide (PubChem CID 95589740) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide
PubChem CID95589740
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(3S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide
SMILESCC(C)[C@@H](C(=O)N1CC[C@H](C(N)=O)C1)N1CCc2ccccc2C1
InChIInChI=1S/C19H27N3O2/c1-13(2)17(19(24)22-10-8-16(12-22)18(20)23)21-9-7-14-5-3-4-6-15(14)11-21/h3-6,13,16-17H,7-12H2,1-2H3,(H2,20,23)/t16-,17-/m0/s1
InChIKeyCPAOGIQNWDHBJV-IRXDYDNUSA-N
XLogP1.40
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide
CID 56821119
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperidine-4-carboxamide
CID 32719514
1-(4-acetylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 56819927
1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide
CID 33413147
1-[2-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)propanoyl]piperidine-4-carboxamide
CID 128582925
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561228
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride
CID 119485182
1-(3-aminopiperidin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119379398
N-(1-cyclopropylethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanamide
CID 47074865
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119518791
(3R)-1-[(2S)-2-(3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperidine-3-carboxamide
CID 32715892
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide (CID 95589740) is (3S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide is CC(C)[C@@H](C(=O)N1CC[C@H](C(N)=O)C1)N1CCc2ccccc2C1.
What is the InChIKey of (3S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide?
The InChIKey is CPAOGIQNWDHBJV-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-13(2)17(19(24)22-10-8-16(12-22)18(20)23)21-9-7-14-5-3-4-6-15(14)11-21/h3-6,13,16-17H,7-12H2,1-2H3,(H2,20,23)/t16-,17-/m0/s1.
What are the key properties of (3S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide?
(3S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide has a molecular weight of 329.44 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 95589740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).