(3S)-2-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C22H22N2O4 — CID 125132973

IUPAC(3S)-2-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C1Nc2ccccc2C[C@@H]1CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C22H22N2O4/c25-20(10-9-16-11-15-6-3-4-8-18(15)23-21(16)26)24-13-17-7-2-1-5-14(17)12-19(24)22(27)28/h1-8,16,19H,9-13H2,(H,23,26)(H,27,28)/t16-,19-/m0/s1
InChIKeyXGYOKSGNVWCOIR-LPHOPBHVSA-N
MW378.43 g/mol
LogP2.62
Rot. Bonds4

About (3S)-2-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 125132973) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (3S)-2-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID125132973
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(3S)-2-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C1Nc2ccccc2C[C@@H]1CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C22H22N2O4/c25-20(10-9-16-11-15-6-3-4-8-18(15)23-21(16)26)24-13-17-7-2-1-5-14(17)12-19(24)22(27)28/h1-8,16,19H,9-13H2,(H,23,26)(H,27,28)/t16-,19-/m0/s1
InChIKeyXGYOKSGNVWCOIR-LPHOPBHVSA-N
XLogP2.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
3-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
CID 119632117
(3S)-1-[3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]pyrrolidine-3-carboxylic acid
CID 124703211
4-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 31038718
1-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691182
(3S)-2-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125119871
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548
2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196010
2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 77088272
(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103870835
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
3-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
CID 47048605

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 125132973) is (3S)-2-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C1Nc2ccccc2C[C@@H]1CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is XGYOKSGNVWCOIR-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-20(10-9-16-11-15-6-3-4-8-18(15)23-21(16)26)24-13-17-7-2-1-5-14(17)12-19(24)22(27)28/h1-8,16,19H,9-13H2,(H,23,26)(H,27,28)/t16-,19-/m0/s1.
What are the key properties of (3S)-2-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 125132973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).