(3S)-2-[6-oxo-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C18H17N7O3 — CID 97137105

IUPAC(3S)-2-[6-oxo-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cnc(Cn2cncn2)[nH]c1=O
InChIInChI=1S/C18H17N7O3/c19-16(26)14-5-11-3-1-2-4-12(11)7-25(14)18(28)13-6-21-15(23-17(13)27)8-24-10-20-9-22-24/h1-4,6,9-10,14H,5,7-8H2,(H2,19,26)(H,21,23,27)/t14-/m0/s1
InChIKeyGLNDEKJTGVSRGZ-AWEZNQCLSA-N
MW379.38 g/mol
LogP-0.54
Rot. Bonds4

About (3S)-2-[6-oxo-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[6-oxo-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 97137105) has the molecular formula C18H17N7O3 and a molecular weight of 379.38 g/mol. Its IUPAC name is (3S)-2-[6-oxo-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[6-oxo-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID97137105
Molecular FormulaC18H17N7O3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name(3S)-2-[6-oxo-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cnc(Cn2cncn2)[nH]c1=O
InChIInChI=1S/C18H17N7O3/c19-16(26)14-5-11-3-1-2-4-12(11)7-25(14)18(28)13-6-21-15(23-17(13)27)8-24-10-20-9-22-24/h1-4,6,9-10,14H,5,7-8H2,(H2,19,26)(H,21,23,27)/t14-/m0/s1
InChIKeyGLNDEKJTGVSRGZ-AWEZNQCLSA-N
XLogP-0.54
TPSA139.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-2-[6-oxo-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[6-oxo-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[6-oxo-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 97137105) is (3S)-2-[6-oxo-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[6-oxo-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[6-oxo-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cnc(Cn2cncn2)[nH]c1=O.
What is the InChIKey of (3S)-2-[6-oxo-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is GLNDEKJTGVSRGZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17N7O3/c19-16(26)14-5-11-3-1-2-4-12(11)7-25(14)18(28)13-6-21-15(23-17(13)27)8-24-10-20-9-22-24/h1-4,6,9-10,14H,5,7-8H2,(H2,19,26)(H,21,23,27)/t14-/m0/s1.
What are the key properties of (3S)-2-[6-oxo-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[6-oxo-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 379.38 g/mol, XLogP of -0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[6-oxo-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 97137105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).