(3S)-2-acetyl-N-quinolin-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H19N3O2 — CID 95382619

IUPAC(3S)-2-acetyl-N-quinolin-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc2ccccc2n1
InChIInChI=1S/C21H19N3O2/c1-14(25)24-13-17-8-3-2-7-16(17)12-19(24)21(26)23-20-11-10-15-6-4-5-9-18(15)22-20/h2-11,19H,12-13H2,1H3,(H,22,23,26)/t19-/m0/s1
InChIKeyHXEZYLHNAFSRDL-IBGZPJMESA-N
MW345.40 g/mol
LogP3.15
Rot. Bonds2

About (3S)-2-acetyl-N-quinolin-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-acetyl-N-quinolin-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 95382619) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (3S)-2-acetyl-N-quinolin-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-acetyl-N-quinolin-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID95382619
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name(3S)-2-acetyl-N-quinolin-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc2ccccc2n1
InChIInChI=1S/C21H19N3O2/c1-14(25)24-13-17-8-3-2-7-16(17)12-19(24)21(26)23-20-11-10-15-6-4-5-9-18(15)22-20/h2-11,19H,12-13H2,1H3,(H,22,23,26)/t19-/m0/s1
InChIKeyHXEZYLHNAFSRDL-IBGZPJMESA-N
XLogP3.15
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-N-quinolin-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-acetyl-N-quinolin-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 95382619) is (3S)-2-acetyl-N-quinolin-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-acetyl-N-quinolin-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-acetyl-N-quinolin-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc2ccccc2n1.
What is the InChIKey of (3S)-2-acetyl-N-quinolin-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is HXEZYLHNAFSRDL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19N3O2/c1-14(25)24-13-17-8-3-2-7-16(17)12-19(24)21(26)23-20-11-10-15-6-4-5-9-18(15)22-20/h2-11,19H,12-13H2,1H3,(H,22,23,26)/t19-/m0/s1.
What are the key properties of (3S)-2-acetyl-N-quinolin-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-acetyl-N-quinolin-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 345.40 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetyl-N-quinolin-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95382619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).