N-[[4-[[6-(cyclopropylmethoxy)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide

C25H29FN2O2 — CID 166718979

IUPACN-[[4-[[6-(cyclopropylmethoxy)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(CN2CCc3c(ccc(OCC4CC4)c3F)C2)cc1)C1CC1
InChIInChI=1S/C25H29FN2O2/c26-24-22-11-12-28(15-21(22)9-10-23(24)30-16-19-5-6-19)14-18-3-1-17(2-4-18)13-27-25(29)20-7-8-20/h1-4,9-10,19-20H,5-8,11-16H2,(H,27,29)
InChIKeyYTSAGDCAWIGSDU-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.20
Rot. Bonds8

About N-[[4-[[6-(cyclopropylmethoxy)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide

N-[[4-[[6-(cyclopropylmethoxy)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 166718979) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is N-[[4-[[6-(cyclopropylmethoxy)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[4-[[6-(cyclopropylmethoxy)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide
PubChem CID166718979
Molecular FormulaC25H29FN2O2
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC NameN-[[4-[[6-(cyclopropylmethoxy)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(CN2CCc3c(ccc(OCC4CC4)c3F)C2)cc1)C1CC1
InChIInChI=1S/C25H29FN2O2/c26-24-22-11-12-28(15-21(22)9-10-23(24)30-16-19-5-6-19)14-18-3-1-17(2-4-18)13-27-25(29)20-7-8-20/h1-4,9-10,19-20H,5-8,11-16H2,(H,27,29)
InChIKeyYTSAGDCAWIGSDU-UHFFFAOYSA-N
XLogP4.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-[[6-(cyclopropylmethoxy)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide with MolForge

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Related Compounds

inhibitor 23 [PMID: 29614224]
CID 133081968
N-ethyl-3-(4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yloxy)propan-1-amine
CID 44430359
2-acetyl-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 44391028
N-(3-(4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yloxy)propyl)cyclopropanamine
CID 44430363
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-(2-methylbutanoyl)piperidine-4-carboxamide
CID 137362044
1-butanoyl-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 137362374
1-ethyl-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 137362889
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylpiperidine-4-carboxamide
CID 137363716
(R)-2-[6-(3-fluorobenzyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]-propionamide
CID 23625350
(S)-2-[6-(3-fluorobenzyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propionamide
CID 23625508
N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-(2-fluorophenyl)acetyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 44391035
trans-(1R,2R)-N-[[2-acetyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 127035951

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[6-(cyclopropylmethoxy)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[4-[[6-(cyclopropylmethoxy)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide (CID 166718979) is N-[[4-[[6-(cyclopropylmethoxy)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[4-[[6-(cyclopropylmethoxy)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[4-[[6-(cyclopropylmethoxy)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide is O=C(NCc1ccc(CN2CCc3c(ccc(OCC4CC4)c3F)C2)cc1)C1CC1.
What is the InChIKey of N-[[4-[[6-(cyclopropylmethoxy)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is YTSAGDCAWIGSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O2/c26-24-22-11-12-28(15-21(22)9-10-23(24)30-16-19-5-6-19)14-18-3-1-17(2-4-18)13-27-25(29)20-7-8-20/h1-4,9-10,19-20H,5-8,11-16H2,(H,27,29).
What are the key properties of N-[[4-[[6-(cyclopropylmethoxy)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide?
N-[[4-[[6-(cyclopropylmethoxy)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 408.52 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[6-(cyclopropylmethoxy)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 166718979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).