N-[(4-chloro-2-fluorophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide

C29H29ClFN3O3 — CID 69276019

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide
SMILESCCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NCc2ccc(Cl)cc2F)ccc1OC(C)C
InChIInChI=1S/C29H29ClFN3O3/c1-4-36-27-14-20(7-10-26(27)37-18(2)3)28(29(35)33-17-22-5-8-23(30)15-25(22)31)34-24-9-6-21-16-32-12-11-19(21)13-24/h5-16,18,28,34H,4,17H2,1-3H3,(H,33,35)
InChIKeyCCUOQRIIIRPZEC-UHFFFAOYSA-N
MW522.02 g/mol
LogP6.68
Rot. Bonds10

About N-[(4-chloro-2-fluorophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide

N-[(4-chloro-2-fluorophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide (PubChem CID 69276019) has the molecular formula C29H29ClFN3O3 and a molecular weight of 522.02 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide
PubChem CID69276019
Molecular FormulaC29H29ClFN3O3
Molecular Weight522.02 g/mol
Exact Mass521.19
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide
SMILESCCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NCc2ccc(Cl)cc2F)ccc1OC(C)C
InChIInChI=1S/C29H29ClFN3O3/c1-4-36-27-14-20(7-10-26(27)37-18(2)3)28(29(35)33-17-22-5-8-23(30)15-25(22)31)34-24-9-6-21-16-32-12-11-19(21)13-24/h5-16,18,28,34H,4,17H2,1-3H3,(H,33,35)
InChIKeyCCUOQRIIIRPZEC-UHFFFAOYSA-N
XLogP6.68
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.02
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid;hydrochloride
CID 69114854
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid
CID 69273380
N-[2-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 87762211
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-methylphenyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 69274744
2-[(1-aminoisoquinolin-6-yl)amino]-N-[[3-(carbamoylamino)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
CID 15948165
[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl] sulfamate
CID 15947809
2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-(2,5-dimethylphenyl)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
CID 58789022
2-[(3-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid
CID 69293838
N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 87699540
(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[3-(sulfamoylamino)phenyl]methyl]acetamide
CID 58789056
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-methylsulfanylacetamide;ethane
CID 142933175
4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 11657472

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide (CID 69276019) is N-[(4-chloro-2-fluorophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide is CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NCc2ccc(Cl)cc2F)ccc1OC(C)C.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide?
The InChIKey is CCUOQRIIIRPZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O3/c1-4-36-27-14-20(7-10-26(27)37-18(2)3)28(29(35)33-17-22-5-8-23(30)15-25(22)31)34-24-9-6-21-16-32-12-11-19(21)13-24/h5-16,18,28,34H,4,17H2,1-3H3,(H,33,35).
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide?
N-[(4-chloro-2-fluorophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide has a molecular weight of 522.02 g/mol, XLogP of 6.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide is sourced from PubChem (CID 69276019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).