N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]oxolane-2-carboxamide

C23H29ClN4O4 — CID 164514529

IUPACN-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]oxolane-2-carboxamide
SMILESCC1(N2CCN(c3cc4cc(NC(=O)C5CCCO5)ncc4cc3Cl)CC2)COCC1O
InChIInChI=1S/C23H29ClN4O4/c1-23(14-31-13-20(23)29)28-6-4-27(5-7-28)18-10-15-11-21(25-12-16(15)9-17(18)24)26-22(30)19-3-2-8-32-19/h9-12,19-20,29H,2-8,13-14H2,1H3,(H,25,26,30)
InChIKeyWIFCYIZSCMGILW-UHFFFAOYSA-N
MW460.96 g/mol
LogP2.28
Rot. Bonds4

About N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]oxolane-2-carboxamide

N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]oxolane-2-carboxamide (PubChem CID 164514529) has the molecular formula C23H29ClN4O4 and a molecular weight of 460.96 g/mol. Its IUPAC name is N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]oxolane-2-carboxamide
PubChem CID164514529
Molecular FormulaC23H29ClN4O4
Molecular Weight460.96 g/mol
Exact Mass460.19
IUPAC NameN-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]oxolane-2-carboxamide
SMILESCC1(N2CCN(c3cc4cc(NC(=O)C5CCCO5)ncc4cc3Cl)CC2)COCC1O
InChIInChI=1S/C23H29ClN4O4/c1-23(14-31-13-20(23)29)28-6-4-27(5-7-28)18-10-15-11-21(25-12-16(15)9-17(18)24)26-22(30)19-3-2-8-32-19/h9-12,19-20,29H,2-8,13-14H2,1H3,(H,25,26,30)
InChIKeyWIFCYIZSCMGILW-UHFFFAOYSA-N
XLogP2.28
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 52.28
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
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
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[2.5]octane-2-carboxamide
CID 163277536
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]-3-(2-hydroxypropan-2-yl)cyclobutane-1-carboxamide
CID 170538509
trans-(1S,2S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclobutane-1-carboxamide
CID 163277831
cis-(1S,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclobutane-1-carboxamide
CID 163277777
(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
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,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

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]oxolane-2-carboxamide?
The IUPAC name of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]oxolane-2-carboxamide (CID 164514529) is N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]oxolane-2-carboxamide.
What is the SMILES notation for N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]oxolane-2-carboxamide?
The canonical SMILES for N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]oxolane-2-carboxamide is CC1(N2CCN(c3cc4cc(NC(=O)C5CCCO5)ncc4cc3Cl)CC2)COCC1O.
What is the InChIKey of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]oxolane-2-carboxamide?
The InChIKey is WIFCYIZSCMGILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O4/c1-23(14-31-13-20(23)29)28-6-4-27(5-7-28)18-10-15-11-21(25-12-16(15)9-17(18)24)26-22(30)19-3-2-8-32-19/h9-12,19-20,29H,2-8,13-14H2,1H3,(H,25,26,30).
What are the key properties of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]oxolane-2-carboxamide?
N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]oxolane-2-carboxamide has a molecular weight of 460.96 g/mol, XLogP of 2.28, 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]oxolane-2-carboxamide is sourced from PubChem (CID 164514529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).