3-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea

C25H33N3O3 — CID 118940412

IUPAC3-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea
SMILESC[C@H](NC(=O)N(C)C)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(O)C2)cc1
InChIInChI=1S/C25H33N3O3/c1-17(26-25(30)27(2)3)20-8-6-18(7-9-20)13-28-14-21-10-11-22(31-16-19-4-5-19)12-23(21)24(29)15-28/h6-12,17,19,24,29H,4-5,13-16H2,1-3H3,(H,26,30)/t17-,24?/m0/s1
InChIKeyJKHKZDAKLLTWSI-KEJDIYNNSA-N
MW423.56 g/mol
LogP3.86
Rot. Bonds7

About 3-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea

3-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea (PubChem CID 118940412) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea
PubChem CID118940412
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name3-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea
SMILESC[C@H](NC(=O)N(C)C)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(O)C2)cc1
InChIInChI=1S/C25H33N3O3/c1-17(26-25(30)27(2)3)20-8-6-18(7-9-20)13-28-14-21-10-11-22(31-16-19-4-5-19)12-23(21)24(29)15-28/h6-12,17,19,24,29H,4-5,13-16H2,1-3H3,(H,26,30)/t17-,24?/m0/s1
InChIKeyJKHKZDAKLLTWSI-KEJDIYNNSA-N
XLogP3.86
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea with MolForge

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Related Compounds

(2S)-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide
CID 118940402
1-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea
CID 118940147
tert-butyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate
CID 118939083
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]-3-oxocyclopentane-1-carboxamide
CID 159425196
N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-5-oxooxolane-2-carboxamide
CID 118940398
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-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(2-oxopropyl)-1,3-thiazole-5-carboxamide
CID 158315161
1-[4-[[(4S)-6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine;hydrochloride
CID 118939122
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-[4-[4-(cyclopropylmethoxy)phenyl]piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea
CID 71616117
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 3-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea (CID 118940412) is 3-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea is C[C@H](NC(=O)N(C)C)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(O)C2)cc1.
What is the InChIKey of 3-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea?
The InChIKey is JKHKZDAKLLTWSI-KEJDIYNNSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-17(26-25(30)27(2)3)20-8-6-18(7-9-20)13-28-14-21-10-11-22(31-16-19-4-5-19)12-23(21)24(29)15-28/h6-12,17,19,24,29H,4-5,13-16H2,1-3H3,(H,26,30)/t17-,24?/m0/s1.
What are the key properties of 3-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea?
3-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea has a molecular weight of 423.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 118940412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).