(5S)-9-methyl-2-[(1S)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,9-diazaspiro[4.5]dec-2-ene

C24H29N3O — CID 156731741

IUPAC(5S)-9-methyl-2-[(1S)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,9-diazaspiro[4.5]dec-2-ene
SMILESCc1cccc([C@H]2c3ccccc3CCN2C2=NC[C@@]3(CCCN(C)C3)O2)c1
InChIInChI=1S/C24H29N3O/c1-18-7-5-9-20(15-18)22-21-10-4-3-8-19(21)11-14-27(22)23-25-16-24(28-23)12-6-13-26(2)17-24/h3-5,7-10,15,22H,6,11-14,16-17H2,1-2H3/t22-,24+/m0/s1
InChIKeyMGBQBCWDZYELNZ-LADGPHEKSA-N
MW375.52 g/mol
LogP3.79
Rot. Bonds1

About (5S)-9-methyl-2-[(1S)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,9-diazaspiro[4.5]dec-2-ene

(5S)-9-methyl-2-[(1S)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,9-diazaspiro[4.5]dec-2-ene (PubChem CID 156731741) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is (5S)-9-methyl-2-[(1S)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,9-diazaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name(5S)-9-methyl-2-[(1S)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,9-diazaspiro[4.5]dec-2-ene
PubChem CID156731741
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name(5S)-9-methyl-2-[(1S)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,9-diazaspiro[4.5]dec-2-ene
SMILESCc1cccc([C@H]2c3ccccc3CCN2C2=NC[C@@]3(CCCN(C)C3)O2)c1
InChIInChI=1S/C24H29N3O/c1-18-7-5-9-20(15-18)22-21-10-4-3-8-19(21)11-14-27(22)23-25-16-24(28-23)12-6-13-26(2)17-24/h3-5,7-10,15,22H,6,11-14,16-17H2,1-2H3/t22-,24+/m0/s1
InChIKeyMGBQBCWDZYELNZ-LADGPHEKSA-N
XLogP3.79
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-9-methyl-2-[(1S)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,9-diazaspiro[4.5]dec-2-ene with MolForge

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Related Compounds

(5R)-2-[(1S)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-3,9-diazaspiro[4.5]dec-2-ene
CID 166511142
(5R)-2-[(1R)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-3,9-diazaspiro[4.5]dec-2-ene
CID 166511233
2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene
CID 175792666
(5R)-3-[(1S)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-9-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 166511202
(3S)-2'-[(1S)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 166511146
N-[[(5R)-2-[(1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-methyl-4H-1,3-oxazol-5-yl]methyl]ethenamine
CID 167275231
3-methyl-5-(3-methylphenyl)-2,5-dihydro-1H-3-benzazepin-4-one
CID 102197918
N-ethyl-1'-methylspiro[3,4-dihydrochromene-2,3'-piperidine]-4-amine
CID 114712286
2-methyl-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 23568852
2-[[5-chloro-2-(2,6-dimethylphenyl)-3-methyl-3H-pyrrol-4-yl]methyl]-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 58669672
(4R)-7-fluoro-1'-methylspiro[3,4-dihydrochromene-2,3'-piperidine]-4-ol
CID 104951572
tert-butyl 3-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-[3-oxo-3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrrolidine-1-carboxylate;(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;(5R)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;(5S)-2-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,7-diazaspiro[4.4]non-2-ene;phosphoryl trichloride
CID 167678833

Frequently Asked Questions

What is the IUPAC name of (5S)-9-methyl-2-[(1S)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,9-diazaspiro[4.5]dec-2-ene?
The IUPAC name of (5S)-9-methyl-2-[(1S)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,9-diazaspiro[4.5]dec-2-ene (CID 156731741) is (5S)-9-methyl-2-[(1S)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,9-diazaspiro[4.5]dec-2-ene.
What is the SMILES notation for (5S)-9-methyl-2-[(1S)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,9-diazaspiro[4.5]dec-2-ene?
The canonical SMILES for (5S)-9-methyl-2-[(1S)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,9-diazaspiro[4.5]dec-2-ene is Cc1cccc([C@H]2c3ccccc3CCN2C2=NC[C@@]3(CCCN(C)C3)O2)c1.
What is the InChIKey of (5S)-9-methyl-2-[(1S)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,9-diazaspiro[4.5]dec-2-ene?
The InChIKey is MGBQBCWDZYELNZ-LADGPHEKSA-N. The full InChI is InChI=1S/C24H29N3O/c1-18-7-5-9-20(15-18)22-21-10-4-3-8-19(21)11-14-27(22)23-25-16-24(28-23)12-6-13-26(2)17-24/h3-5,7-10,15,22H,6,11-14,16-17H2,1-2H3/t22-,24+/m0/s1.
What are the key properties of (5S)-9-methyl-2-[(1S)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,9-diazaspiro[4.5]dec-2-ene?
(5S)-9-methyl-2-[(1S)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,9-diazaspiro[4.5]dec-2-ene has a molecular weight of 375.52 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-methyl-2-[(1S)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxa-3,9-diazaspiro[4.5]dec-2-ene is sourced from PubChem (CID 156731741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).