(3S,4S)-N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide

C26H23ClN4O2 — CID 90348155

About (3S,4S)-N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 90348155) has the molecular formula C26H23ClN4O2 and a molecular weight of 458.95 g/mol. Its IUPAC name is (3S,4S)-N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 90348155
• Molecular Formula: C26H23ClN4O2
• Molecular Weight: 458.95 g/mol
• Exact Mass: 458.15
• IUPAC Name: (3S,4S)-N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cc(Cl)cc(C#N)c2)[C@H]1c1cccnc1
• InChI: InChI=1S/C26H23ClN4O2/c1-16(2)15-31-24(18-6-5-9-29-14-18)23(21-7-3-4-8-22(21)26(31)33)25(32)30-20-11-17(13-28)10-19(27)12-20/h3-12,14,16,23-24H,15H2,1-2H3,(H,30,32)/t23-,24+/m0/s1
• InChIKey: WLFGHUIPZASVHI-BJKOFHAPSA-N
• XLogP: 5.18
• TPSA: 86.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.95
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3S,4S)-N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 90348155) is (3S,4S)-N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3S,4S)-N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3S,4S)-N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cc(Cl)cc(C#N)c2)[C@H]1c1cccnc1.

What is the InChIKey of (3S,4S)-N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is WLFGHUIPZASVHI-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H23ClN4O2/c1-16(2)15-31-24(18-6-5-9-29-14-18)23(21-7-3-4-8-22(21)26(31)33)25(32)30-20-11-17(13-28)10-19(27)12-20/h3-12,14,16,23-24H,15H2,1-2H3,(H,30,32)/t23-,24+/m0/s1.

What are the key properties of (3S,4S)-N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?

(3S,4S)-N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 458.95 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 90348155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).