(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide

C27H28Cl2N4O3 — CID 59478428

About (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 59478428) has the molecular formula C27H28Cl2N4O3 and a molecular weight of 527.45 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 59478428
• Molecular Formula: C27H28Cl2N4O3
• Molecular Weight: 527.45 g/mol
• Exact Mass: 526.15
• IUPAC Name: (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: O=C(NCCn1cccn1)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2O)[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H28Cl2N4O3/c28-17-10-11-20(21(29)16-17)25-24(26(35)30-13-15-32-14-5-12-31-32)18-6-1-2-7-19(18)27(36)33(25)22-8-3-4-9-23(22)34/h1-2,5-7,10-12,14,16,22-25,34H,3-4,8-9,13,15H2,(H,30,35)/t22-,23-,24+,25-/m0/s1
• InChIKey: JVRVSGJLWVPYEU-JBXUNAHCSA-N
• XLogP: 4.59
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.45
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 59478428) is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide is O=C(NCCn1cccn1)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2O)[C@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is JVRVSGJLWVPYEU-JBXUNAHCSA-N. The full InChI is InChI=1S/C27H28Cl2N4O3/c28-17-10-11-20(21(29)16-17)25-24(26(35)30-13-15-32-14-5-12-31-32)18-6-1-2-7-19(18)27(36)33(25)22-8-3-4-9-23(22)34/h1-2,5-7,10-12,14,16,22-25,34H,3-4,8-9,13,15H2,(H,30,35)/t22-,23-,24+,25-/m0/s1.

What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 527.45 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 59478428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).