N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-5,5-dimethyloxolane-3-carboxamide

C25H33ClN4O4 — CID 163278033

IUPACN-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-5,5-dimethyloxolane-3-carboxamide
SMILESCC1(C)CC(C(=O)Nc2cc3cc(N4CCN(C5(C)COCC5O)CC4)c(Cl)cc3cn2)CO1
InChIInChI=1S/C25H33ClN4O4/c1-24(2)11-18(13-34-24)23(32)28-22-10-16-9-20(19(26)8-17(16)12-27-22)29-4-6-30(7-5-29)25(3)15-33-14-21(25)31/h8-10,12,18,21,31H,4-7,11,13-15H2,1-3H3,(H,27,28,32)
InChIKeyKFKHZGLTAJTYIA-UHFFFAOYSA-N
MW489.02 g/mol
LogP2.91
Rot. Bonds4

About N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-5,5-dimethyloxolane-3-carboxamide

N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-5,5-dimethyloxolane-3-carboxamide (PubChem CID 163278033) has the molecular formula C25H33ClN4O4 and a molecular weight of 489.02 g/mol. Its IUPAC name is N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-5,5-dimethyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-5,5-dimethyloxolane-3-carboxamide
PubChem CID163278033
Molecular FormulaC25H33ClN4O4
Molecular Weight489.02 g/mol
Exact Mass488.22
IUPAC NameN-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-5,5-dimethyloxolane-3-carboxamide
SMILESCC1(C)CC(C(=O)Nc2cc3cc(N4CCN(C5(C)COCC5O)CC4)c(Cl)cc3cn2)CO1
InChIInChI=1S/C25H33ClN4O4/c1-24(2)11-18(13-34-24)23(32)28-22-10-16-9-20(19(26)8-17(16)12-27-22)29-4-6-30(7-5-29)25(3)15-33-14-21(25)31/h8-10,12,18,21,31H,4-7,11,13-15H2,1-3H3,(H,27,28,32)
InChIKeyKFKHZGLTAJTYIA-UHFFFAOYSA-N
XLogP2.91
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]oxane-4-carboxamide
CID 163277744
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
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
(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
(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
N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]oxolane-2-carboxamide
CID 164514529
trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-methoxypropan-2-yl)cyclopropane-1-carboxamide
CID 164514552
trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-2-pyridin-2-ylcyclopropane-1-carboxamide
CID 163277671
trans-(1R,2R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-2-pyridin-2-ylcyclopropane-1-carboxamide
CID 164514594
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

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-5,5-dimethyloxolane-3-carboxamide?
The IUPAC name of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-5,5-dimethyloxolane-3-carboxamide (CID 163278033) is N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-5,5-dimethyloxolane-3-carboxamide.
What is the SMILES notation for N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-5,5-dimethyloxolane-3-carboxamide?
The canonical SMILES for N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-5,5-dimethyloxolane-3-carboxamide is CC1(C)CC(C(=O)Nc2cc3cc(N4CCN(C5(C)COCC5O)CC4)c(Cl)cc3cn2)CO1.
What is the InChIKey of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-5,5-dimethyloxolane-3-carboxamide?
The InChIKey is KFKHZGLTAJTYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O4/c1-24(2)11-18(13-34-24)23(32)28-22-10-16-9-20(19(26)8-17(16)12-27-22)29-4-6-30(7-5-29)25(3)15-33-14-21(25)31/h8-10,12,18,21,31H,4-7,11,13-15H2,1-3H3,(H,27,28,32).
What are the key properties of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-5,5-dimethyloxolane-3-carboxamide?
N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-5,5-dimethyloxolane-3-carboxamide has a molecular weight of 489.02 g/mol, XLogP of 2.91, 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-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-5,5-dimethyloxolane-3-carboxamide is sourced from PubChem (CID 163278033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).