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

C25H32ClN3O4 — CID 163277883

IUPACcis-(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
SMILESCCO[C@@H]1C[C@@H]1C(=O)Nc1cc2cc(C3CCN([C@@]4(C)COC[C@H]4O)CC3)c(Cl)cc2cn1
InChIInChI=1S/C25H32ClN3O4/c1-3-33-21-11-19(21)24(31)28-23-10-16-8-18(20(26)9-17(16)12-27-23)15-4-6-29(7-5-15)25(2)14-32-13-22(25)30/h8-10,12,15,19,21-22,30H,3-7,11,13-14H2,1-2H3,(H,27,28,31)/t19-,21+,22+,25-/m0/s1
InChIKeyGILHLKPCJHIFBZ-XSARVHFWSA-N
MW474.00 g/mol
LogP3.58
Rot. Bonds6

About 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

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 (PubChem CID 163277883) has the molecular formula C25H32ClN3O4 and a molecular weight of 474.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID163277883
Molecular FormulaC25H32ClN3O4
Molecular Weight474.00 g/mol
Exact Mass473.21
IUPAC Namecis-(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
SMILESCCO[C@@H]1C[C@@H]1C(=O)Nc1cc2cc(C3CCN([C@@]4(C)COC[C@H]4O)CC3)c(Cl)cc2cn1
InChIInChI=1S/C25H32ClN3O4/c1-3-33-21-11-19(21)24(31)28-23-10-16-8-18(20(26)9-17(16)12-27-23)15-4-6-29(7-5-15)25(2)14-32-13-22(25)30/h8-10,12,15,19,21-22,30H,3-7,11,13-14H2,1-2H3,(H,27,28,31)/t19-,21+,22+,25-/m0/s1
InChIKeyGILHLKPCJHIFBZ-XSARVHFWSA-N
XLogP3.58
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.00
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCO[C@@H]1C[C@@H]1C(=O)Nc1cc2cc(C3CCN([C@@]4(C)COC[C@H]4O)CC3)c(Cl)cc2cn1.
What is the InChIKey of 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?
The InChIKey is GILHLKPCJHIFBZ-XSARVHFWSA-N. The full InChI is InChI=1S/C25H32ClN3O4/c1-3-33-21-11-19(21)24(31)28-23-10-16-8-18(20(26)9-17(16)12-27-23)15-4-6-29(7-5-15)25(2)14-32-13-22(25)30/h8-10,12,15,19,21-22,30H,3-7,11,13-14H2,1-2H3,(H,27,28,31)/t19-,21+,22+,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 474.00 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163277883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).