(3S)-2-(5,6-diphenylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde

C28H22N2O2 — CID 170716090

IUPAC(3S)-2-(5,6-diphenylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
SMILESO=C[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C28H22N2O2/c31-19-24-17-22-13-7-8-14-23(22)18-30(24)28(32)26-16-15-25(20-9-3-1-4-10-20)27(29-26)21-11-5-2-6-12-21/h1-16,19,24H,17-18H2/t24-/m0/s1
InChIKeyQKDUCUBQWLTVNK-DEOSSOPVSA-N
MW418.50 g/mol
LogP5.18
Rot. Bonds4

About (3S)-2-(5,6-diphenylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde

(3S)-2-(5,6-diphenylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde (PubChem CID 170716090) has the molecular formula C28H22N2O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (3S)-2-(5,6-diphenylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde.

Molecular Properties

Compound Name(3S)-2-(5,6-diphenylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
PubChem CID170716090
Molecular FormulaC28H22N2O2
Molecular Weight418.50 g/mol
Exact Mass418.17
IUPAC Name(3S)-2-(5,6-diphenylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
SMILESO=C[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C28H22N2O2/c31-19-24-17-22-13-7-8-14-23(22)18-30(24)28(32)26-16-15-25(20-9-3-1-4-10-20)27(29-26)21-11-5-2-6-12-21/h1-16,19,24H,17-18H2/t24-/m0/s1
InChIKeyQKDUCUBQWLTVNK-DEOSSOPVSA-N
XLogP5.18
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(5,6-diphenylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde?
The IUPAC name of (3S)-2-(5,6-diphenylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde (CID 170716090) is (3S)-2-(5,6-diphenylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde.
What is the SMILES notation for (3S)-2-(5,6-diphenylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde?
The canonical SMILES for (3S)-2-(5,6-diphenylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde is O=C[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of (3S)-2-(5,6-diphenylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde?
The InChIKey is QKDUCUBQWLTVNK-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H22N2O2/c31-19-24-17-22-13-7-8-14-23(22)18-30(24)28(32)26-16-15-25(20-9-3-1-4-10-20)27(29-26)21-11-5-2-6-12-21/h1-16,19,24H,17-18H2/t24-/m0/s1.
What are the key properties of (3S)-2-(5,6-diphenylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde?
(3S)-2-(5,6-diphenylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde has a molecular weight of 418.50 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(5,6-diphenylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde is sourced from PubChem (CID 170716090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).