N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide

C28H26ClN3O2 — CID 135343434

IUPACN-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc(Cl)c2cnc(NC(=O)C3C(C)C3COCc3ccccc3)cc2c1
InChIInChI=1S/C28H26ClN3O2/c1-17-8-9-30-13-22(17)20-10-21-12-26(31-14-23(21)25(29)11-20)32-28(33)27-18(2)24(27)16-34-15-19-6-4-3-5-7-19/h3-14,18,24,27H,15-16H2,1-2H3,(H,31,32,33)
InChIKeyVTFLOBJCKRORGL-UHFFFAOYSA-N
MW471.99 g/mol
LogP6.30
Rot. Bonds7

About N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide

N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide (PubChem CID 135343434) has the molecular formula C28H26ClN3O2 and a molecular weight of 471.99 g/mol. Its IUPAC name is N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide
PubChem CID135343434
Molecular FormulaC28H26ClN3O2
Molecular Weight471.99 g/mol
Exact Mass471.17
IUPAC NameN-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc(Cl)c2cnc(NC(=O)C3C(C)C3COCc3ccccc3)cc2c1
InChIInChI=1S/C28H26ClN3O2/c1-17-8-9-30-13-22(17)20-10-21-12-26(31-14-23(21)25(29)11-20)32-28(33)27-18(2)24(27)16-34-15-19-6-4-3-5-7-19/h3-14,18,24,27H,15-16H2,1-2H3,(H,31,32,33)
InChIKeyVTFLOBJCKRORGL-UHFFFAOYSA-N
XLogP6.30
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide
CID 175483305
N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 175946191
N-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide
CID 135344436
(1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 167844823
tert-butyl N-[3-[[2-methyl-3-(methylsulfonylmethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 135342528
tert-butyl N-[3-[[(1S,2S)-2-(isocyanomethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921338
cis-(1S,2S)-N-[8-chloro-6-(3-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921567
(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 157219996
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-(1-benzylpyrazol-4-yl)oxamide
CID 155478332
tert-butyl N-[3-[[(1S,2S)-2-ethyl-3-methylcyclopropanecarbonyl]amino]-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921398
tert-butyl N-[7-fluoro-3-[[(1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 135342311
cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 161200786

Frequently Asked Questions

What is the IUPAC name of N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide (CID 135343434) is N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide is Cc1ccncc1-c1cc(Cl)c2cnc(NC(=O)C3C(C)C3COCc3ccccc3)cc2c1.
What is the InChIKey of N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide?
The InChIKey is VTFLOBJCKRORGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O2/c1-17-8-9-30-13-22(17)20-10-21-12-26(31-14-23(21)25(29)11-20)32-28(33)27-18(2)24(27)16-34-15-19-6-4-3-5-7-19/h3-14,18,24,27H,15-16H2,1-2H3,(H,31,32,33).
What are the key properties of N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide?
N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide has a molecular weight of 471.99 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135343434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).