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

C22H26ClN3O3 — CID 172536526

IUPACN-[7-chloro-6-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc2cc(C3CCN([C@@H]4COC[C@@H]4O)CC3)c(Cl)cc2cn1)C1CC1
InChIInChI=1S/C22H26ClN3O3/c23-18-8-16-10-24-21(25-22(28)14-1-2-14)9-15(16)7-17(18)13-3-5-26(6-4-13)19-11-29-12-20(19)27/h7-10,13-14,19-20,27H,1-6,11-12H2,(H,24,25,28)/t19-,20+/m1/s1
InChIKeyKIOSHJQQSTVNFR-UXHICEINSA-N
MW415.92 g/mol
LogP3.18
Rot. Bonds4

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

N-[7-chloro-6-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide (PubChem CID 172536526) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is N-[7-chloro-6-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-chloro-6-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide
PubChem CID172536526
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC NameN-[7-chloro-6-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc2cc(C3CCN([C@@H]4COC[C@@H]4O)CC3)c(Cl)cc2cn1)C1CC1
InChIInChI=1S/C22H26ClN3O3/c23-18-8-16-10-24-21(25-22(28)14-1-2-14)9-15(16)7-17(18)13-3-5-26(6-4-13)19-11-29-12-20(19)27/h7-10,13-14,19-20,27H,1-6,11-12H2,(H,24,25,28)/t19-,20+/m1/s1
InChIKeyKIOSHJQQSTVNFR-UXHICEINSA-N
XLogP3.18
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[7-chloro-6-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[7-chloro-6-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 163277481
(3R,6R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-6-(trifluoromethyl)oxane-3-carboxamide
CID 172536619
N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-3-pyridin-2-ylcyclobutane-1-carboxamide
CID 172536736
trans-(1S,2S)-N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(2-fluoropropan-2-yl)cyclopropane-1-carboxamide
CID 172536838
(1S,6S,7R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-oxabicyclo[4.1.0]heptane-7-carboxamide
CID 172536468
(2S)-N-[7-chloro-6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide
CID 172536370
(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1H-pyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol
CID 156730652
trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide
CID 172536581
trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide
CID 172536331
N-[7-chloro-6-[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 172536513
cis-(1S,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-ethoxycyclopropane-1-carboxamide
CID 163277883
N-[7-chloro-6-[1-(3-fluoro-4-methyloxan-4-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 172536692

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-chloro-6-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide (CID 172536526) is N-[7-chloro-6-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-chloro-6-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-chloro-6-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide is O=C(Nc1cc2cc(C3CCN([C@@H]4COC[C@@H]4O)CC3)c(Cl)cc2cn1)C1CC1.
What is the InChIKey of N-[7-chloro-6-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide?
The InChIKey is KIOSHJQQSTVNFR-UXHICEINSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c23-18-8-16-10-24-21(25-22(28)14-1-2-14)9-15(16)7-17(18)13-3-5-26(6-4-13)19-11-29-12-20(19)27/h7-10,13-14,19-20,27H,1-6,11-12H2,(H,24,25,28)/t19-,20+/m1/s1.
What are the key properties of N-[7-chloro-6-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide?
N-[7-chloro-6-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide has a molecular weight of 415.92 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-6-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 172536526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).