(3S)-N-methyl-2-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C26H22N4O3 — CID 166400695

IUPAC(3S)-N-methyl-2-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C26H22N4O3/c1-27-23(31)22-15-20-9-5-6-10-21(20)16-30(22)26(32)19-13-11-18(12-14-19)25-29-28-24(33-25)17-7-3-2-4-8-17/h2-14,22H,15-16H2,1H3,(H,27,31)/t22-/m0/s1
InChIKeyQJALHBGNRLLPIX-QFIPXVFZSA-N
MW438.49 g/mol
LogP3.72
Rot. Bonds4

About (3S)-N-methyl-2-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-methyl-2-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 166400695) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is (3S)-N-methyl-2-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-2-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID166400695
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name(3S)-N-methyl-2-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C26H22N4O3/c1-27-23(31)22-15-20-9-5-6-10-21(20)16-30(22)26(32)19-13-11-18(12-14-19)25-29-28-24(33-25)17-7-3-2-4-8-17/h2-14,22H,15-16H2,1H3,(H,27,31)/t22-/m0/s1
InChIKeyQJALHBGNRLLPIX-QFIPXVFZSA-N
XLogP3.72
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-2-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-methyl-2-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 166400695) is (3S)-N-methyl-2-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-2-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-2-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of (3S)-N-methyl-2-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is QJALHBGNRLLPIX-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-27-23(31)22-15-20-9-5-6-10-21(20)16-30(22)26(32)19-13-11-18(12-14-19)25-29-28-24(33-25)17-7-3-2-4-8-17/h2-14,22H,15-16H2,1H3,(H,27,31)/t22-/m0/s1.
What are the key properties of (3S)-N-methyl-2-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-methyl-2-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-2-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 166400695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).