N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-oxocyclopentane-1-carboxamide

C28H33FN2O3 — CID 159425196

IUPACN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-oxocyclopentane-1-carboxamide
SMILESC[C@H](NC(=O)C1CCC(=O)C1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1
InChIInChI=1S/C28H33FN2O3/c1-18(30-28(33)22-8-10-24(32)12-22)21-6-4-19(5-7-21)14-31-15-23-9-11-25(34-17-20-2-3-20)13-26(23)27(29)16-31/h4-7,9,11,13,18,20,22,27H,2-3,8,10,12,14-17H2,1H3,(H,30,33)/t18-,22?,27?/m0/s1
InChIKeyLQGKOEXDUIJNLI-VJQPTODFSA-N
MW464.58 g/mol
LogP5.05
Rot. Bonds8

About N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-oxocyclopentane-1-carboxamide

N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-oxocyclopentane-1-carboxamide (PubChem CID 159425196) has the molecular formula C28H33FN2O3 and a molecular weight of 464.58 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-oxocyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-oxocyclopentane-1-carboxamide
PubChem CID159425196
Molecular FormulaC28H33FN2O3
Molecular Weight464.58 g/mol
Exact Mass464.25
IUPAC NameN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-oxocyclopentane-1-carboxamide
SMILESC[C@H](NC(=O)C1CCC(=O)C1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1
InChIInChI=1S/C28H33FN2O3/c1-18(30-28(33)22-8-10-24(32)12-22)21-6-4-19(5-7-21)14-31-15-23-9-11-25(34-17-20-2-3-20)13-26(23)27(29)16-31/h4-7,9,11,13,18,20,22,27H,2-3,8,10,12,14-17H2,1H3,(H,30,33)/t18-,22?,27?/m0/s1
InChIKeyLQGKOEXDUIJNLI-VJQPTODFSA-N
XLogP5.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.58
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-oxocyclopentane-1-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-5-oxopyrrolidine-2-carboxamide
CID 121336074
N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-5-oxooxolane-2-carboxamide
CID 118940398
(2S)-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide
CID 118940402
tert-butyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate
CID 118939083
1-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea
CID 118940147
1-[4-[[(4S)-6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine;hydrochloride
CID 118939122
N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-2-hydroxypropanamide
CID 145043136
N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]but-3-ynamide
CID 118940153
3-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea
CID 118940412
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
N-[[4-[[6-(cyclopropylmethoxy)-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclobutanecarboxamide
CID 145042958

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-oxocyclopentane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-oxocyclopentane-1-carboxamide (CID 159425196) is N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-oxocyclopentane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-oxocyclopentane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-oxocyclopentane-1-carboxamide is C[C@H](NC(=O)C1CCC(=O)C1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-oxocyclopentane-1-carboxamide?
The InChIKey is LQGKOEXDUIJNLI-VJQPTODFSA-N. The full InChI is InChI=1S/C28H33FN2O3/c1-18(30-28(33)22-8-10-24(32)12-22)21-6-4-19(5-7-21)14-31-15-23-9-11-25(34-17-20-2-3-20)13-26(23)27(29)16-31/h4-7,9,11,13,18,20,22,27H,2-3,8,10,12,14-17H2,1H3,(H,30,33)/t18-,22?,27?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-oxocyclopentane-1-carboxamide?
N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-oxocyclopentane-1-carboxamide has a molecular weight of 464.58 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-oxocyclopentane-1-carboxamide is sourced from PubChem (CID 159425196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).