N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2,4-difluorophenyl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide

C35H36ClF2N5O3 — CID 58786514

About N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2,4-difluorophenyl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide

N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2,4-difluorophenyl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide (PubChem CID 58786514) has the molecular formula C35H36ClF2N5O3 and a molecular weight of 648.15 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2,4-difluorophenyl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2,4-difluorophenyl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide
• PubChem CID: 58786514
• Molecular Formula: C35H36ClF2N5O3
• Molecular Weight: 648.15 g/mol
• Exact Mass: 647.25
• IUPAC Name: N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2,4-difluorophenyl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide
• SMILES: CCN(CC)C(=O)C(c1ccc(F)cc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc3ccccc3cn2)CC1
• InChI: InChI=1S/C35H36ClF2N5O3/c1-3-41(4-2)35(46)32(28-14-13-27(37)21-29(28)38)42-15-17-43(18-16-42)34(45)31(19-23-9-11-26(36)12-10-23)40-33(44)30-20-24-7-5-6-8-25(24)22-39-30/h5-14,20-22,31-32H,3-4,15-19H2,1-2H3,(H,40,44)/t31-,32?/m1/s1
• InChIKey: AQJIYCTYLFAIBR-XGDNGBMYSA-N
• XLogP: 5.26
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.15
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2,4-difluorophenyl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide?

The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2,4-difluorophenyl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide (CID 58786514) is N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2,4-difluorophenyl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide.

What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2,4-difluorophenyl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide?

The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2,4-difluorophenyl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide is CCN(CC)C(=O)C(c1ccc(F)cc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc3ccccc3cn2)CC1.

What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2,4-difluorophenyl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide?

The InChIKey is AQJIYCTYLFAIBR-XGDNGBMYSA-N. The full InChI is InChI=1S/C35H36ClF2N5O3/c1-3-41(4-2)35(46)32(28-14-13-27(37)21-29(28)38)42-15-17-43(18-16-42)34(45)31(19-23-9-11-26(36)12-10-23)40-33(44)30-20-24-7-5-6-8-25(24)22-39-30/h5-14,20-22,31-32H,3-4,15-19H2,1-2H3,(H,40,44)/t31-,32?/m1/s1.

What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2,4-difluorophenyl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide?

N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2,4-difluorophenyl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide has a molecular weight of 648.15 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2,4-difluorophenyl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58786514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).