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

C27H28Cl2N4O3 — CID 137389807

IUPAC(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(NCCn1cccn1)[C@@H]1c2ccccc2C(=O)N(C2CCCC[C@@H]2O)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=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
InChIKeyJVRVSGJLWVPYEU-WQYPUDFKSA-N
MW527.45 g/mol
LogP4.59
Rot. Bonds6

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

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 137389807) 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-[(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-[(2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID137389807
Molecular FormulaC27H28Cl2N4O3
Molecular Weight527.45 g/mol
Exact Mass526.15
IUPAC Name(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(NCCn1cccn1)[C@@H]1c2ccccc2C(=O)N(C2CCCC[C@@H]2O)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=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
InChIKeyJVRVSGJLWVPYEU-WQYPUDFKSA-N
XLogP4.59
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(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-[(2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 137389807) is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(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-[(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-[(2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide is O=C(NCCn1cccn1)[C@@H]1c2ccccc2C(=O)N(C2CCCC[C@@H]2O)[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is JVRVSGJLWVPYEU-WQYPUDFKSA-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-[(2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(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-[(2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 137389807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).