N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide

C35H39ClFN5O2 — CID 10304463

IUPACN-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide
SMILESCCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc3ccccc3cn2)CC1
InChIInChI=1S/C35H39ClFN5O2/c1-3-40(4-2)24-33(29-11-7-8-12-30(29)37)41-17-19-42(20-18-41)35(44)32(21-25-13-15-28(36)16-14-25)39-34(43)31-22-26-9-5-6-10-27(26)23-38-31/h5-16,22-23,32-33H,3-4,17-21,24H2,1-2H3,(H,39,43)/t32-,33?/m1/s1
InChIKeyRBLCKVWSBGCRJN-KWRHIPAJSA-N
MW616.18 g/mol
LogP5.60
Rot. Bonds11

About N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide

N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide (PubChem CID 10304463) has the molecular formula C35H39ClFN5O2 and a molecular weight of 616.18 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide
PubChem CID10304463
Molecular FormulaC35H39ClFN5O2
Molecular Weight616.18 g/mol
Exact Mass615.28
IUPAC NameN-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide
SMILESCCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc3ccccc3cn2)CC1
InChIInChI=1S/C35H39ClFN5O2/c1-3-40(4-2)24-33(29-11-7-8-12-30(29)37)41-17-19-42(20-18-41)35(44)32(21-25-13-15-28(36)16-14-25)39-34(43)31-22-26-9-5-6-10-27(26)23-38-31/h5-16,22-23,32-33H,3-4,17-21,24H2,1-2H3,(H,39,43)/t32-,33?/m1/s1
InChIKeyRBLCKVWSBGCRJN-KWRHIPAJSA-N
XLogP5.60
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.18
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]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-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide (CID 10304463) is N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]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-fluorophenyl)ethyl]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-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide is CCN(CC)CC(c1ccccc1F)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-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide?
The InChIKey is RBLCKVWSBGCRJN-KWRHIPAJSA-N. The full InChI is InChI=1S/C35H39ClFN5O2/c1-3-40(4-2)24-33(29-11-7-8-12-30(29)37)41-17-19-42(20-18-41)35(44)32(21-25-13-15-28(36)16-14-25)39-34(43)31-22-26-9-5-6-10-27(26)23-38-31/h5-16,22-23,32-33H,3-4,17-21,24H2,1-2H3,(H,39,43)/t32-,33?/m1/s1.
What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide?
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide has a molecular weight of 616.18 g/mol, XLogP of 5.60, 11 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-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 10304463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).