(3S)-2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C19H18N4O4 — CID 124697054

IUPAC(3S)-2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1nc2cc[nH]n2c(=O)c1CC(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C19H18N4O4/c1-11-14(18(25)23-16(21-11)6-7-20-23)9-17(24)22-10-13-5-3-2-4-12(13)8-15(22)19(26)27/h2-7,15,20H,8-10H2,1H3,(H,26,27)/t15-/m0/s1
InChIKeyDZAKLBWOHKZVHT-HNNXBMFYSA-N
MW366.38 g/mol
LogP0.91
Rot. Bonds3

About (3S)-2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 124697054) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is (3S)-2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID124697054
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name(3S)-2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1nc2cc[nH]n2c(=O)c1CC(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C19H18N4O4/c1-11-14(18(25)23-16(21-11)6-7-20-23)9-17(24)22-10-13-5-3-2-4-12(13)8-15(22)19(26)27/h2-7,15,20H,8-10H2,1H3,(H,26,27)/t15-/m0/s1
InChIKeyDZAKLBWOHKZVHT-HNNXBMFYSA-N
XLogP0.91
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 124697054) is (3S)-2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1nc2cc[nH]n2c(=O)c1CC(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is DZAKLBWOHKZVHT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-11-14(18(25)23-16(21-11)6-7-20-23)9-17(24)22-10-13-5-3-2-4-12(13)8-15(22)19(26)27/h2-7,15,20H,8-10H2,1H3,(H,26,27)/t15-/m0/s1.
What are the key properties of (3S)-2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 366.38 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 124697054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).