N-[7-chloro-6-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]cyclopropanecarboxamide

C21H25ClN4O3 — CID 163277481

IUPACN-[7-chloro-6-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc2cc(N3CCN([C@H]4COC[C@H]4O)CC3)c(Cl)cc2cn1)C1CC1
InChIInChI=1S/C21H25ClN4O3/c22-16-7-15-10-23-20(24-21(28)13-1-2-13)9-14(15)8-17(16)25-3-5-26(6-4-25)18-11-29-12-19(18)27/h7-10,13,18-19,27H,1-6,11-12H2,(H,23,24,28)/t18-,19+/m0/s1
InChIKeyOIJFQWRBXRNCHU-RBUKOAKNSA-N
MW416.91 g/mol
LogP2.12
Rot. Bonds4

About N-[7-chloro-6-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]cyclopropanecarboxamide

N-[7-chloro-6-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]cyclopropanecarboxamide (PubChem CID 163277481) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is N-[7-chloro-6-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-chloro-6-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]cyclopropanecarboxamide
PubChem CID163277481
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC NameN-[7-chloro-6-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc2cc(N3CCN([C@H]4COC[C@H]4O)CC3)c(Cl)cc2cn1)C1CC1
InChIInChI=1S/C21H25ClN4O3/c22-16-7-15-10-23-20(24-21(28)13-1-2-13)9-14(15)8-17(16)25-3-5-26(6-4-25)18-11-29-12-19(18)27/h7-10,13,18-19,27H,1-6,11-12H2,(H,23,24,28)/t18-,19+/m0/s1
InChIKeyOIJFQWRBXRNCHU-RBUKOAKNSA-N
XLogP2.12
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[7-chloro-6-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 172536526
N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]oxane-4-carboxamide
CID 163277744
(3R,4R)-4-[4-(2-amino-6-chloroquinazolin-7-yl)piperazin-1-yl]oxolan-3-ol
CID 162748114
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]-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
(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
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-[(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-(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
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

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-chloro-6-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]cyclopropanecarboxamide (CID 163277481) is N-[7-chloro-6-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-chloro-6-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-chloro-6-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]cyclopropanecarboxamide is O=C(Nc1cc2cc(N3CCN([C@H]4COC[C@H]4O)CC3)c(Cl)cc2cn1)C1CC1.
What is the InChIKey of N-[7-chloro-6-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]cyclopropanecarboxamide?
The InChIKey is OIJFQWRBXRNCHU-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c22-16-7-15-10-23-20(24-21(28)13-1-2-13)9-14(15)8-17(16)25-3-5-26(6-4-25)18-11-29-12-19(18)27/h7-10,13,18-19,27H,1-6,11-12H2,(H,23,24,28)/t18-,19+/m0/s1.
What are the key properties of N-[7-chloro-6-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]cyclopropanecarboxamide?
N-[7-chloro-6-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]cyclopropanecarboxamide has a molecular weight of 416.91 g/mol, XLogP of 2.12, 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-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 163277481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).