(3S)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H17ClN4O2 — CID 55930345

IUPAC(3S)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C19H17ClN4O2/c20-14-5-6-17-22-15(8-18(25)24(17)10-14)11-23-9-13-4-2-1-3-12(13)7-16(23)19(21)26/h1-6,8,10,16H,7,9,11H2,(H2,21,26)/t16-/m0/s1
InChIKeyVOPZBGLZGGHJEO-INIZCTEOSA-N
MW368.82 g/mol
LogP1.76
Rot. Bonds3

About (3S)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55930345) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is (3S)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55930345
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name(3S)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C19H17ClN4O2/c20-14-5-6-17-22-15(8-18(25)24(17)10-14)11-23-9-13-4-2-1-3-12(13)7-16(23)19(21)26/h1-6,8,10,16H,7,9,11H2,(H2,21,26)/t16-/m0/s1
InChIKeyVOPZBGLZGGHJEO-INIZCTEOSA-N
XLogP1.76
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55930345) is (3S)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1Cc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of (3S)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is VOPZBGLZGGHJEO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c20-14-5-6-17-22-15(8-18(25)24(17)10-14)11-23-9-13-4-2-1-3-12(13)7-16(23)19(21)26/h1-6,8,10,16H,7,9,11H2,(H2,21,26)/t16-/m0/s1.
What are the key properties of (3S)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 368.82 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55930345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).