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

C25H26ClN5O2 — CID 123832539

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

(3S,4R)-N-(3-chloro-5-cyanophenyl)-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 123832539) has the molecular formula C25H26ClN5O2 and a molecular weight of 463.97 g/mol. Its IUPAC name is (3S,4R)-N-(3-chloro-5-cyanophenyl)-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-(3-chloro-5-cyanophenyl)-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 123832539
• Molecular Formula: C25H26ClN5O2
• Molecular Weight: 463.97 g/mol
• Exact Mass: 463.18
• IUPAC Name: (3S,4R)-N-(3-chloro-5-cyanophenyl)-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: [H]/N=C/C(/C=N/C)[C@H]1[C@H](C(=O)Nc2cc(Cl)cc(C#N)c2)c2ccccc2C(=O)N1CC(C)C
• InChI: InChI=1S/C25H26ClN5O2/c1-15(2)14-31-23(17(12-28)13-29-3)22(20-6-4-5-7-21(20)25(31)33)24(32)30-19-9-16(11-27)8-18(26)10-19/h4-10,12-13,15,17,22-23,28H,14H2,1-3H3,(H,30,32)/b28-12+,29-13+/t17?,22-,23+/m1/s1
• InChIKey: PHSQNUCWYWGGEL-BDYAFIGGSA-N
• XLogP: 4.38
• TPSA: 109.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.97
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-N-(3-chloro-5-cyanophenyl)-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 123832539) is (3S,4R)-N-(3-chloro-5-cyanophenyl)-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

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

The canonical SMILES for (3S,4R)-N-(3-chloro-5-cyanophenyl)-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is [H]/N=C/C(/C=N/C)[C@H]1[C@H](C(=O)Nc2cc(Cl)cc(C#N)c2)c2ccccc2C(=O)N1CC(C)C.

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

The InChIKey is PHSQNUCWYWGGEL-BDYAFIGGSA-N. The full InChI is InChI=1S/C25H26ClN5O2/c1-15(2)14-31-23(17(12-28)13-29-3)22(20-6-4-5-7-21(20)25(31)33)24(32)30-19-9-16(11-27)8-18(26)10-19/h4-10,12-13,15,17,22-23,28H,14H2,1-3H3,(H,30,32)/b28-12+,29-13+/t17?,22-,23+/m1/s1.

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

(3S,4R)-N-(3-chloro-5-cyanophenyl)-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 463.97 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-(3-chloro-5-cyanophenyl)-3-(1-imino-3-methyliminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 123832539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).