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

C27H35ClN4O4 — CID 163277945

IUPACN-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-methyl-2-(oxolan-3-yl)cyclopropane-1-carboxamide
SMILESCC1(C2CCOC2)CC1C(=O)Nc1cc2cc(N3CCN(C4(C)COCC4O)CC3)c(Cl)cc2cn1
InChIInChI=1S/C27H35ClN4O4/c1-26(19-3-8-35-14-19)12-20(26)25(34)30-24-11-17-10-22(21(28)9-18(17)13-29-24)31-4-6-32(7-5-31)27(2)16-36-15-23(27)33/h9-11,13,19-20,23,33H,3-8,12,14-16H2,1-2H3,(H,29,30,34)
InChIKeyQZAQFTCOOZXHMO-UHFFFAOYSA-N
MW515.05 g/mol
LogP3.16
Rot. Bonds5

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

N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-methyl-2-(oxolan-3-yl)cyclopropane-1-carboxamide (PubChem CID 163277945) has the molecular formula C27H35ClN4O4 and a molecular weight of 515.05 g/mol. Its IUPAC name is N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-methyl-2-(oxolan-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-methyl-2-(oxolan-3-yl)cyclopropane-1-carboxamide
PubChem CID163277945
Molecular FormulaC27H35ClN4O4
Molecular Weight515.05 g/mol
Exact Mass514.23
IUPAC NameN-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-methyl-2-(oxolan-3-yl)cyclopropane-1-carboxamide
SMILESCC1(C2CCOC2)CC1C(=O)Nc1cc2cc(N3CCN(C4(C)COCC4O)CC3)c(Cl)cc2cn1
InChIInChI=1S/C27H35ClN4O4/c1-26(19-3-8-35-14-19)12-20(26)25(34)30-24-11-17-10-22(21(28)9-18(17)13-29-24)31-4-6-32(7-5-31)27(2)16-36-15-23(27)33/h9-11,13,19-20,23,33H,3-8,12,14-16H2,1-2H3,(H,29,30,34)
InChIKeyQZAQFTCOOZXHMO-UHFFFAOYSA-N
XLogP3.16
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.05
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-methyl-2-(oxolan-3-yl)cyclopropane-1-carboxamide with MolForge

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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]-2-methyl-2-(oxolan-3-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-methyl-2-(oxolan-3-yl)cyclopropane-1-carboxamide (CID 163277945) is N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-methyl-2-(oxolan-3-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-methyl-2-(oxolan-3-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-methyl-2-(oxolan-3-yl)cyclopropane-1-carboxamide is CC1(C2CCOC2)CC1C(=O)Nc1cc2cc(N3CCN(C4(C)COCC4O)CC3)c(Cl)cc2cn1.
What is the InChIKey of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-methyl-2-(oxolan-3-yl)cyclopropane-1-carboxamide?
The InChIKey is QZAQFTCOOZXHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O4/c1-26(19-3-8-35-14-19)12-20(26)25(34)30-24-11-17-10-22(21(28)9-18(17)13-29-24)31-4-6-32(7-5-31)27(2)16-36-15-23(27)33/h9-11,13,19-20,23,33H,3-8,12,14-16H2,1-2H3,(H,29,30,34).
What are the key properties of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-methyl-2-(oxolan-3-yl)cyclopropane-1-carboxamide?
N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-methyl-2-(oxolan-3-yl)cyclopropane-1-carboxamide has a molecular weight of 515.05 g/mol, XLogP of 3.16, 5 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]-2-methyl-2-(oxolan-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 163277945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).