1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-[(1-cyclopropylidene-2-phosphanylethyl)amino]-4-phenylbutan-2-ol

C24H37N2OP — CID 143073927

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-[(1-cyclopropylidene-2-phosphanylethyl)amino]-4-phenylbutan-2-ol
SMILESOC(CN1CCC2CCCCC2C1)C(Cc1ccccc1)NC(CP)=C1CC1
InChIInChI=1S/C24H37N2OP/c27-24(16-26-13-12-19-8-4-5-9-21(19)15-26)22(14-18-6-2-1-3-7-18)25-23(17-28)20-10-11-20/h1-3,6-7,19,21-22,24-25,27H,4-5,8-17,28H2
InChIKeyMRYSBTHTCSLVLL-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.98
Rot. Bonds8

About 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-[(1-cyclopropylidene-2-phosphanylethyl)amino]-4-phenylbutan-2-ol

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-[(1-cyclopropylidene-2-phosphanylethyl)amino]-4-phenylbutan-2-ol (PubChem CID 143073927) has the molecular formula C24H37N2OP and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-[(1-cyclopropylidene-2-phosphanylethyl)amino]-4-phenylbutan-2-ol.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-[(1-cyclopropylidene-2-phosphanylethyl)amino]-4-phenylbutan-2-ol
PubChem CID143073927
Molecular FormulaC24H37N2OP
Molecular Weight400.55 g/mol
Exact Mass400.26
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-[(1-cyclopropylidene-2-phosphanylethyl)amino]-4-phenylbutan-2-ol
SMILESOC(CN1CCC2CCCCC2C1)C(Cc1ccccc1)NC(CP)=C1CC1
InChIInChI=1S/C24H37N2OP/c27-24(16-26-13-12-19-8-4-5-9-21(19)15-26)22(14-18-6-2-1-3-7-18)25-23(17-28)20-10-11-20/h1-3,6-7,19,21-22,24-25,27H,4-5,8-17,28H2
InChIKeyMRYSBTHTCSLVLL-UHFFFAOYSA-N
XLogP3.98
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-[(1-cyclopropylidene-2-phosphanylethyl)amino]-4-phenylbutan-2-ol with MolForge

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Related Compounds

1-[[(3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]propan-2-one
CID 163483331
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine
CID 43620478
N-[2-[[(2S,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]quinoline-2-carboxamide;acetamide;N-tert-butylformamide
CID 143934393
N-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)aniline
CID 70261451
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1-benzylpiperidin-4-yl)acetamide
CID 11932070
N-[(2R,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 58805259
tert-butyl N-[(2S,3R)-4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5327407
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenol
CID 82973359
(2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol
CID 15947125
(3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-2-hydroxy-3-methyl-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59916483
N-tert-butyl-2-[2-hydroxy-3-[(2-hydroxy-3-methyl-3-methylsulfonylbutanoyl)amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890700
(2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol;dihydrochloride
CID 15947124

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-[(1-cyclopropylidene-2-phosphanylethyl)amino]-4-phenylbutan-2-ol?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-[(1-cyclopropylidene-2-phosphanylethyl)amino]-4-phenylbutan-2-ol (CID 143073927) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-[(1-cyclopropylidene-2-phosphanylethyl)amino]-4-phenylbutan-2-ol.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-[(1-cyclopropylidene-2-phosphanylethyl)amino]-4-phenylbutan-2-ol?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-[(1-cyclopropylidene-2-phosphanylethyl)amino]-4-phenylbutan-2-ol is OC(CN1CCC2CCCCC2C1)C(Cc1ccccc1)NC(CP)=C1CC1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-[(1-cyclopropylidene-2-phosphanylethyl)amino]-4-phenylbutan-2-ol?
The InChIKey is MRYSBTHTCSLVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N2OP/c27-24(16-26-13-12-19-8-4-5-9-21(19)15-26)22(14-18-6-2-1-3-7-18)25-23(17-28)20-10-11-20/h1-3,6-7,19,21-22,24-25,27H,4-5,8-17,28H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-[(1-cyclopropylidene-2-phosphanylethyl)amino]-4-phenylbutan-2-ol?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-[(1-cyclopropylidene-2-phosphanylethyl)amino]-4-phenylbutan-2-ol has a molecular weight of 400.55 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-[(1-cyclopropylidene-2-phosphanylethyl)amino]-4-phenylbutan-2-ol is sourced from PubChem (CID 143073927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).