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

C27H34N2O2 — CID 145042958

IUPACN-[[4-[[6-(cyclopropylmethoxy)-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclobutanecarboxamide
SMILESCC1CN(Cc2ccc(CNC(=O)C3CCC3)cc2)Cc2ccc(OCC3CC3)cc21
InChIInChI=1S/C27H34N2O2/c1-19-15-29(17-24-11-12-25(13-26(19)24)31-18-22-9-10-22)16-21-7-5-20(6-8-21)14-28-27(30)23-3-2-4-23/h5-8,11-13,19,22-23H,2-4,9-10,14-18H2,1H3,(H,28,30)
InChIKeyCFWHPYPWWYYUOJ-UHFFFAOYSA-N
MW418.58 g/mol
LogP5.01
Rot. Bonds8

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

N-[[4-[[6-(cyclopropylmethoxy)-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclobutanecarboxamide (PubChem CID 145042958) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[[4-[[6-(cyclopropylmethoxy)-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[4-[[6-(cyclopropylmethoxy)-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclobutanecarboxamide
PubChem CID145042958
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC NameN-[[4-[[6-(cyclopropylmethoxy)-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclobutanecarboxamide
SMILESCC1CN(Cc2ccc(CNC(=O)C3CCC3)cc2)Cc2ccc(OCC3CC3)cc21
InChIInChI=1S/C27H34N2O2/c1-19-15-29(17-24-11-12-25(13-26(19)24)31-18-22-9-10-22)16-21-7-5-20(6-8-21)14-28-27(30)23-3-2-4-23/h5-8,11-13,19,22-23H,2-4,9-10,14-18H2,1H3,(H,28,30)
InChIKeyCFWHPYPWWYYUOJ-UHFFFAOYSA-N
XLogP5.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-[[6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide
CID 145043044
N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-2-hydroxypropanamide
CID 145043136
2-cyano-N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide
CID 145043100
N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide
CID 166719066
1-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea
CID 118940147
N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide
CID 145043157
(2S)-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide
CID 118940402
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-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]prop-1-en-2-amine
CID 145042905
3-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea
CID 118940412
N-[[4-[[6-(cyclopropylmethoxy)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide
CID 166718979
1-[4-[[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N-methylmethanamine
CID 166719003

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[6-(cyclopropylmethoxy)-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[4-[[6-(cyclopropylmethoxy)-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclobutanecarboxamide (CID 145042958) is N-[[4-[[6-(cyclopropylmethoxy)-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[4-[[6-(cyclopropylmethoxy)-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[4-[[6-(cyclopropylmethoxy)-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclobutanecarboxamide is CC1CN(Cc2ccc(CNC(=O)C3CCC3)cc2)Cc2ccc(OCC3CC3)cc21.
What is the InChIKey of N-[[4-[[6-(cyclopropylmethoxy)-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclobutanecarboxamide?
The InChIKey is CFWHPYPWWYYUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-19-15-29(17-24-11-12-25(13-26(19)24)31-18-22-9-10-22)16-21-7-5-20(6-8-21)14-28-27(30)23-3-2-4-23/h5-8,11-13,19,22-23H,2-4,9-10,14-18H2,1H3,(H,28,30).
What are the key properties of N-[[4-[[6-(cyclopropylmethoxy)-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclobutanecarboxamide?
N-[[4-[[6-(cyclopropylmethoxy)-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclobutanecarboxamide has a molecular weight of 418.58 g/mol, XLogP of 5.01, 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)-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 145042958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).