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

C20H23N3O2 — CID 75461870

IUPAC(3S)-2-acetyl-N-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)CCc1ccccn1
InChIInChI=1S/C20H23N3O2/c1-15(24)23-14-17-8-4-3-7-16(17)13-19(23)20(25)22(2)12-10-18-9-5-6-11-21-18/h3-9,11,19H,10,12-14H2,1-2H3/t19-/m0/s1
InChIKeyVQSHWQZGXQRYRJ-IBGZPJMESA-N
MW337.42 g/mol
LogP2.06
Rot. Bonds4

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

(3S)-2-acetyl-N-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 75461870) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3S)-2-acetyl-N-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-acetyl-N-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID75461870
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(3S)-2-acetyl-N-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)CCc1ccccn1
InChIInChI=1S/C20H23N3O2/c1-15(24)23-14-17-8-4-3-7-16(17)13-19(23)20(25)22(2)12-10-18-9-5-6-11-21-18/h3-9,11,19H,10,12-14H2,1-2H3/t19-/m0/s1
InChIKeyVQSHWQZGXQRYRJ-IBGZPJMESA-N
XLogP2.06
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-2-acetyl-N-methyl-N-(2-pyridin-2-ylethyl)-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-acetyl-N-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-acetyl-N-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 75461870) is (3S)-2-acetyl-N-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-acetyl-N-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-acetyl-N-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)CCc1ccccn1.
What is the InChIKey of (3S)-2-acetyl-N-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is VQSHWQZGXQRYRJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23N3O2/c1-15(24)23-14-17-8-4-3-7-16(17)13-19(23)20(25)22(2)12-10-18-9-5-6-11-21-18/h3-9,11,19H,10,12-14H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-2-acetyl-N-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-acetyl-N-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 2.06, 4 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-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 75461870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).