N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]oxane-4-carboxamide

C24H31ClN4O4 — CID 163277744

IUPACN-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]oxane-4-carboxamide
SMILESC[C@]1(N2CCN(c3cc4cc(NC(=O)C5CCOCC5)ncc4cc3Cl)CC2)COC[C@H]1O
InChIInChI=1S/C24H31ClN4O4/c1-24(15-33-14-21(24)30)29-6-4-28(5-7-29)20-11-17-12-22(26-13-18(17)10-19(20)25)27-23(31)16-2-8-32-9-3-16/h10-13,16,21,30H,2-9,14-15H2,1H3,(H,26,27,31)/t21-,24+/m1/s1
InChIKeyWDBGPQHPHFLBMU-QPPBQGQZSA-N
MW474.99 g/mol
LogP2.53
Rot. Bonds4

About N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]oxane-4-carboxamide

N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]oxane-4-carboxamide (PubChem CID 163277744) has the molecular formula C24H31ClN4O4 and a molecular weight of 474.99 g/mol. Its IUPAC name is N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]oxane-4-carboxamide
PubChem CID163277744
Molecular FormulaC24H31ClN4O4
Molecular Weight474.99 g/mol
Exact Mass474.20
IUPAC NameN-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]oxane-4-carboxamide
SMILESC[C@]1(N2CCN(c3cc4cc(NC(=O)C5CCOCC5)ncc4cc3Cl)CC2)COC[C@H]1O
InChIInChI=1S/C24H31ClN4O4/c1-24(15-33-14-21(24)30)29-6-4-28(5-7-29)20-11-17-12-22(26-13-18(17)10-19(20)25)27-23(31)16-2-8-32-9-3-16/h10-13,16,21,30H,2-9,14-15H2,1H3,(H,26,27,31)/t21-,24+/m1/s1
InChIKeyWDBGPQHPHFLBMU-QPPBQGQZSA-N
XLogP2.53
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]oxane-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

trans-(1R,2R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide
CID 163277650
N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-5,5-dimethyloxolane-3-carboxamide
CID 163278033
N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]oxolane-2-carboxamide
CID 164514529
N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(2-hydroxypropan-2-yl)cyclobutane-1-carboxamide
CID 170538509
N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide
CID 163277811
(2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide
CID 163277846
(2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.5]octane-2-carboxamide
CID 163277536
cis-(1S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-dimethyl-3-[(2R)-oxan-2-yl]cyclopropane-1-carboxamide
CID 163277913
trans-(1S,2R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(methoxymethyl)cyclobutane-1-carboxamide
CID 163277814
trans-(1S,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(methoxymethyl)cyclobutane-1-carboxamide
CID 163277616
(2S,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5,5-dimethyl-6-oxaspiro[2.5]octane-2-carboxamide
CID 163277591
N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-methoxypropanamide
CID 163277509

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]oxane-4-carboxamide?
The IUPAC name of N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]oxane-4-carboxamide (CID 163277744) is N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]oxane-4-carboxamide?
The canonical SMILES for N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]oxane-4-carboxamide is C[C@]1(N2CCN(c3cc4cc(NC(=O)C5CCOCC5)ncc4cc3Cl)CC2)COC[C@H]1O.
What is the InChIKey of N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]oxane-4-carboxamide?
The InChIKey is WDBGPQHPHFLBMU-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H31ClN4O4/c1-24(15-33-14-21(24)30)29-6-4-28(5-7-29)20-11-17-12-22(26-13-18(17)10-19(20)25)27-23(31)16-2-8-32-9-3-16/h10-13,16,21,30H,2-9,14-15H2,1H3,(H,26,27,31)/t21-,24+/m1/s1.
What are the key properties of N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]oxane-4-carboxamide?
N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]oxane-4-carboxamide has a molecular weight of 474.99 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 163277744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).