1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid

C19H25N3O4 — CID 119349582

IUPAC1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C19H25N3O4/c23-17(21-10-7-15(8-11-21)18(24)25)5-9-20-19(26)22-12-6-14-3-1-2-4-16(14)13-22/h1-4,15H,5-13H2,(H,20,26)(H,24,25)
InChIKeyPVGZDIZFCPNBBS-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.47
Rot. Bonds4

About 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid

1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid (PubChem CID 119349582) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid
PubChem CID119349582
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C19H25N3O4/c23-17(21-10-7-15(8-11-21)18(24)25)5-9-20-19(26)22-12-6-14-3-1-2-4-16(14)13-22/h1-4,15H,5-13H2,(H,20,26)(H,24,25)
InChIKeyPVGZDIZFCPNBBS-UHFFFAOYSA-N
XLogP1.47
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108888580
2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid
CID 79463816
4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838164
N-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86937485
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60595547
3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024411
N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 119647329
(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-methylbutanoic acid
CID 119360066
N-[3-oxo-3-(pyrrolidin-2-ylmethylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
CID 119510309
(2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid
CID 119367184

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid (CID 119349582) is 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid?
The InChIKey is PVGZDIZFCPNBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c23-17(21-10-7-15(8-11-21)18(24)25)5-9-20-19(26)22-12-6-14-3-1-2-4-16(14)13-22/h1-4,15H,5-13H2,(H,20,26)(H,24,25).
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid?
1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119349582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).