1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene

C36H42N2O5 — CID 155742006

IUPAC1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene
SMILESC#CCOCCOc1ccc(COc2ccccc2)cc1.O=C(OCC12CCN(CC1)CC2)N1CCc2ccccc2C1
InChIInChI=1S/C18H24N2O2.C18H18O3/c21-17(20-9-5-15-3-1-2-4-16(15)13-20)22-14-18-6-10-19(11-7-18)12-8-18;1-2-12-19-13-14-20-18-10-8-16(9-11-18)15-21-17-6-4-3-5-7-17/h1-4H,5-14H2;1,3-11H,12-15H2
InChIKeyMQXJPTZWGPIINO-UHFFFAOYSA-N
MW582.74 g/mol
LogP5.96
Rot. Bonds10

About 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene

1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene (PubChem CID 155742006) has the molecular formula C36H42N2O5 and a molecular weight of 582.74 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene
PubChem CID155742006
Molecular FormulaC36H42N2O5
Molecular Weight582.74 g/mol
Exact Mass582.31
IUPAC Name1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene
SMILESC#CCOCCOc1ccc(COc2ccccc2)cc1.O=C(OCC12CCN(CC1)CC2)N1CCc2ccccc2C1
InChIInChI=1S/C18H24N2O2.C18H18O3/c21-17(20-9-5-15-3-1-2-4-16(15)13-20)22-14-18-6-10-19(11-7-18)12-8-18;1-2-12-19-13-14-20-18-10-8-16(9-11-18)15-21-17-6-4-3-5-7-17/h1-4H,5-14H2;1,3-11H,12-15H2
InChIKeyMQXJPTZWGPIINO-UHFFFAOYSA-N
XLogP5.96
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.74
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3-trifluorobenzene
CID 155741996
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid
CID 56992670
2-(1-azabicyclo[2.2.1]heptan-4-ylmethoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 155397624
[2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10271889
1-[4-(2-prop-2-ynoxyethoxy)benzoyl]azetidin-2-one
CID 58559487
benzyl 3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 118993560
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
[4-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione
CID 126212441
(3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66653977
(3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279827
[3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 8815270

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene (CID 155742006) is 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene is C#CCOCCOc1ccc(COc2ccccc2)cc1.O=C(OCC12CCN(CC1)CC2)N1CCc2ccccc2C1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene?
The InChIKey is MQXJPTZWGPIINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2.C18H18O3/c21-17(20-9-5-15-3-1-2-4-16(15)13-20)22-14-18-6-10-19(11-7-18)12-8-18;1-2-12-19-13-14-20-18-10-8-16(9-11-18)15-21-17-6-4-3-5-7-17/h1-4H,5-14H2;1,3-11H,12-15H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene?
1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene has a molecular weight of 582.74 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1-(phenoxymethyl)-4-(2-prop-2-ynoxyethoxy)benzene is sourced from PubChem (CID 155742006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).