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

C26H30F2N2O3 — CID 166719048

IUPACN-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide
SMILESCOc1c(OCC2CC2(F)F)ccc2c1CCN(Cc1ccc(CNC(=O)C3CC3)cc1)C2
InChIInChI=1S/C26H30F2N2O3/c1-32-24-22-10-11-30(15-20(22)8-9-23(24)33-16-21-12-26(21,27)28)14-18-4-2-17(3-5-18)13-29-25(31)19-6-7-19/h2-5,8-9,19,21H,6-7,10-16H2,1H3,(H,29,31)
InChIKeyKRJGWRVDUASYSL-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.31
Rot. Bonds9

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

N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 166719048) has the molecular formula C26H30F2N2O3 and a molecular weight of 456.53 g/mol. Its IUPAC name is N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide
PubChem CID166719048
Molecular FormulaC26H30F2N2O3
Molecular Weight456.53 g/mol
Exact Mass456.22
IUPAC NameN-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide
SMILESCOc1c(OCC2CC2(F)F)ccc2c1CCN(Cc1ccc(CNC(=O)C3CC3)cc1)C2
InChIInChI=1S/C26H30F2N2O3/c1-32-24-22-10-11-30(15-20(22)8-9-23(24)33-16-21-12-26(21,27)28)14-18-4-2-17(3-5-18)13-29-25(31)19-6-7-19/h2-5,8-9,19,21H,6-7,10-16H2,1H3,(H,29,31)
InChIKeyKRJGWRVDUASYSL-UHFFFAOYSA-N
XLogP4.31
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[[4-[[6-(cyclopropylmethoxy)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide
CID 166718979
N-[[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]cyclopropanecarboxamide
CID 145042994
N-[[4-[[6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide
CID 145043044
N-[(1S)-1-[4-[[5-methoxy-6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940289
N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]propanamide
CID 166719090
N-[[4-[(6-ethoxy-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]acetamide
CID 166719057
N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1-[1-(trifluoromethyl)cyclopropyl]ethenamine
CID 145043083
N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide
CID 145043157
N-[(1S)-1-[4-[[5-methoxy-6-(2-methylbut-3-enoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 145043112
methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
1-[(4-methylphenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46775352
1-[(4-bromophenyl)methyl]-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917777

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide (CID 166719048) is N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide is COc1c(OCC2CC2(F)F)ccc2c1CCN(Cc1ccc(CNC(=O)C3CC3)cc1)C2.
What is the InChIKey of N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is KRJGWRVDUASYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N2O3/c1-32-24-22-10-11-30(15-20(22)8-9-23(24)33-16-21-12-26(21,27)28)14-18-4-2-17(3-5-18)13-29-25(31)19-6-7-19/h2-5,8-9,19,21H,6-7,10-16H2,1H3,(H,29,31).
What are the key properties of N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide?
N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 456.53 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 166719048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).