(3S)-2-(5-carbamoyl-3-chloro-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C17H17ClN4O2 — CID 167800310

IUPAC(3S)-2-(5-carbamoyl-3-chloro-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2CN1c1ncc(C(N)=O)cc1Cl
InChIInChI=1S/C17H17ClN4O2/c1-20-17(24)14-7-10-4-2-3-5-11(10)9-22(14)16-13(18)6-12(8-21-16)15(19)23/h2-6,8,14H,7,9H2,1H3,(H2,19,23)(H,20,24)/t14-/m0/s1
InChIKeySNXMIMBZQAEPAX-AWEZNQCLSA-N
MW344.80 g/mol
LogP1.51
Rot. Bonds3

About (3S)-2-(5-carbamoyl-3-chloro-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(5-carbamoyl-3-chloro-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 167800310) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is (3S)-2-(5-carbamoyl-3-chloro-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(5-carbamoyl-3-chloro-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID167800310
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name(3S)-2-(5-carbamoyl-3-chloro-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2CN1c1ncc(C(N)=O)cc1Cl
InChIInChI=1S/C17H17ClN4O2/c1-20-17(24)14-7-10-4-2-3-5-11(10)9-22(14)16-13(18)6-12(8-21-16)15(19)23/h2-6,8,14H,7,9H2,1H3,(H2,19,23)(H,20,24)/t14-/m0/s1
InChIKeySNXMIMBZQAEPAX-AWEZNQCLSA-N
XLogP1.51
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(5-carbamoyl-3-chloro-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(5-carbamoyl-3-chloro-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 167800310) is (3S)-2-(5-carbamoyl-3-chloro-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(5-carbamoyl-3-chloro-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(5-carbamoyl-3-chloro-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(=O)[C@@H]1Cc2ccccc2CN1c1ncc(C(N)=O)cc1Cl.
What is the InChIKey of (3S)-2-(5-carbamoyl-3-chloro-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is SNXMIMBZQAEPAX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-20-17(24)14-7-10-4-2-3-5-11(10)9-22(14)16-13(18)6-12(8-21-16)15(19)23/h2-6,8,14H,7,9H2,1H3,(H2,19,23)(H,20,24)/t14-/m0/s1.
What are the key properties of (3S)-2-(5-carbamoyl-3-chloro-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(5-carbamoyl-3-chloro-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 344.80 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(5-carbamoyl-3-chloro-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 167800310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).