(3S)-2-acetyl-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H21N3O2 — CID 75461991

IUPAC(3S)-2-acetyl-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)Cc1ccccn1
InChIInChI=1S/C19H21N3O2/c1-14(23)22-12-16-8-4-3-7-15(16)11-18(22)19(24)21(2)13-17-9-5-6-10-20-17/h3-10,18H,11-13H2,1-2H3/t18-/m0/s1
InChIKeyULVXRLKEWRATGS-SFHVURJKSA-N
MW323.40 g/mol
LogP2.01
Rot. Bonds3

About (3S)-2-acetyl-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-acetyl-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 75461991) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (3S)-2-acetyl-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-acetyl-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID75461991
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(3S)-2-acetyl-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)Cc1ccccn1
InChIInChI=1S/C19H21N3O2/c1-14(23)22-12-16-8-4-3-7-15(16)11-18(22)19(24)21(2)13-17-9-5-6-10-20-17/h3-10,18H,11-13H2,1-2H3/t18-/m0/s1
InChIKeyULVXRLKEWRATGS-SFHVURJKSA-N
XLogP2.01
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-acetyl-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 75461991) is (3S)-2-acetyl-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-acetyl-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-acetyl-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)Cc1ccccn1.
What is the InChIKey of (3S)-2-acetyl-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is ULVXRLKEWRATGS-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-14(23)22-12-16-8-4-3-7-15(16)11-18(22)19(24)21(2)13-17-9-5-6-10-20-17/h3-10,18H,11-13H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-2-acetyl-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-acetyl-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetyl-N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 75461991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).