2-[[3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylphenoxy]carbonylamino]acetic acid;propane

C24H36N2O6 — CID 143836124

IUPAC2-[[3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylphenoxy]carbonylamino]acetic acid;propane
SMILESCCC.Cc1ccc(OC(=O)NCC(=O)O)c(O)c1C12CCN(C)C(C)C1CCC(=O)C2
InChIInChI=1S/C21H28N2O6.C3H8/c1-12-4-7-16(29-20(28)22-11-17(25)26)19(27)18(12)21-8-9-23(3)13(2)15(21)6-5-14(24)10-21;1-3-2/h4,7,13,15,27H,5-6,8-11H2,1-3H3,(H,22,28)(H,25,26);3H2,1-2H3
InChIKeyAIAOSWZCGVHEIV-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.62
Rot. Bonds4

About 2-[[3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylphenoxy]carbonylamino]acetic acid;propane

2-[[3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylphenoxy]carbonylamino]acetic acid;propane (PubChem CID 143836124) has the molecular formula C24H36N2O6 and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-[[3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylphenoxy]carbonylamino]acetic acid;propane.

Molecular Properties

Compound Name2-[[3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylphenoxy]carbonylamino]acetic acid;propane
PubChem CID143836124
Molecular FormulaC24H36N2O6
Molecular Weight448.56 g/mol
Exact Mass448.26
IUPAC Name2-[[3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylphenoxy]carbonylamino]acetic acid;propane
SMILESCCC.Cc1ccc(OC(=O)NCC(=O)O)c(O)c1C12CCN(C)C(C)C1CCC(=O)C2
InChIInChI=1S/C21H28N2O6.C3H8/c1-12-4-7-16(29-20(28)22-11-17(25)26)19(27)18(12)21-8-9-23(3)13(2)15(21)6-5-14(24)10-21;1-3-2/h4,7,13,15,27H,5-6,8-11H2,1-3H3,(H,22,28)(H,25,26);3H2,1-2H3
InChIKeyAIAOSWZCGVHEIV-UHFFFAOYSA-N
XLogP3.62
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylphenoxy]carbonylamino]acetic acid;propane with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-(8a-hydroxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl)-2-methoxy-4-methylphenoxy]carbonylamino]acetic acid;ethane;propane
CID 143836115
N-[2-[4-[(Z)-1,3-diamino-3-oxoprop-1-en-2-yl]phenyl]ethyl]-3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylbenzamide
CID 144501700
[3-[(5R,9aR)-5-methyl-2-oxo-6-propan-2-yl-3,4,4a,5,6,7,8,9-octahydro-1H-benzo[7]annulen-9a-yl]-2-hydroxy-4-methylphenyl] N-(2-aminoethyl)-N-methylcarbamate
CID 163581190
(1R,9S,10S)-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 5456918
methyl 3-[3-[(4aR)-2-(cyclopropylmethyl)-1-methyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl]-4-hydroxy-5-methoxy-2-methylphenyl]propanoate
CID 134526055
2-[[4-[[(4R,7aR,12bS)-3,4,12-trimethyl-7-oxo-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 89023313
3-hydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 58646533
(1S,4S,5R,10S)-12-hydroxy-13-methoxy-3-methyl-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-trien-8-one
CID 138713848
3-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-ethyl-2-methoxyphenol
CID 142209918
(4R,4aR,7S,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(1S,9R,10R)-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 161216547
(1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 24840160
(7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline
CID 144657625

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylphenoxy]carbonylamino]acetic acid;propane?
The IUPAC name of 2-[[3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylphenoxy]carbonylamino]acetic acid;propane (CID 143836124) is 2-[[3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylphenoxy]carbonylamino]acetic acid;propane.
What is the SMILES notation for 2-[[3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylphenoxy]carbonylamino]acetic acid;propane?
The canonical SMILES for 2-[[3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylphenoxy]carbonylamino]acetic acid;propane is CCC.Cc1ccc(OC(=O)NCC(=O)O)c(O)c1C12CCN(C)C(C)C1CCC(=O)C2.
What is the InChIKey of 2-[[3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylphenoxy]carbonylamino]acetic acid;propane?
The InChIKey is AIAOSWZCGVHEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6.C3H8/c1-12-4-7-16(29-20(28)22-11-17(25)26)19(27)18(12)21-8-9-23(3)13(2)15(21)6-5-14(24)10-21;1-3-2/h4,7,13,15,27H,5-6,8-11H2,1-3H3,(H,22,28)(H,25,26);3H2,1-2H3.
What are the key properties of 2-[[3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylphenoxy]carbonylamino]acetic acid;propane?
2-[[3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylphenoxy]carbonylamino]acetic acid;propane has a molecular weight of 448.56 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylphenoxy]carbonylamino]acetic acid;propane is sourced from PubChem (CID 143836124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).