N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide

C24H29ClN4O3 — CID 163277811

IUPACN-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide
SMILESCC1(N2CCN(c3cc4cc(NC(=O)C5CC56CC6)ncc4cc3Cl)CC2)COCC1O
InChIInChI=1S/C24H29ClN4O3/c1-23(14-32-13-20(23)30)29-6-4-28(5-7-29)19-9-15-10-21(26-12-16(15)8-18(19)25)27-22(31)17-11-24(17)2-3-24/h8-10,12,17,20,30H,2-7,11,13-14H2,1H3,(H,26,27,31)
InChIKeyDGLXWBFKJQBFLV-UHFFFAOYSA-N
MW456.97 g/mol
LogP2.90
Rot. Bonds4

About N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide

N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide (PubChem CID 163277811) has the molecular formula C24H29ClN4O3 and a molecular weight of 456.97 g/mol. Its IUPAC name is N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide.

Molecular Properties

Compound NameN-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide
PubChem CID163277811
Molecular FormulaC24H29ClN4O3
Molecular Weight456.97 g/mol
Exact Mass456.19
IUPAC NameN-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide
SMILESCC1(N2CCN(c3cc4cc(NC(=O)C5CC56CC6)ncc4cc3Cl)CC2)COCC1O
InChIInChI=1S/C24H29ClN4O3/c1-23(14-32-13-20(23)30)29-6-4-28(5-7-29)19-9-15-10-21(26-12-16(15)8-18(19)25)27-22(31)17-11-24(17)2-3-24/h8-10,12,17,20,30H,2-7,11,13-14H2,1H3,(H,26,27,31)
InChIKeyDGLXWBFKJQBFLV-UHFFFAOYSA-N
XLogP2.90
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]spiro[2.2]pentane-2-carboxamide?
The IUPAC name of 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) is N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-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]spiro[2.2]pentane-2-carboxamide?
The canonical SMILES for N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide is CC1(N2CCN(c3cc4cc(NC(=O)C5CC56CC6)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]spiro[2.2]pentane-2-carboxamide?
The InChIKey is DGLXWBFKJQBFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O3/c1-23(14-32-13-20(23)30)29-6-4-28(5-7-29)19-9-15-10-21(26-12-16(15)8-18(19)25)27-22(31)17-11-24(17)2-3-24/h8-10,12,17,20,30H,2-7,11,13-14H2,1H3,(H,26,27,31).
What are the key properties of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide?
N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide has a molecular weight of 456.97 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]spiro[2.2]pentane-2-carboxamide is sourced from PubChem (CID 163277811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).