[9-[[4-(dimethylamino)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate

C26H35N3O3 — CID 24968535

IUPAC[9-[[4-(dimethylamino)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate
SMILESCOc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2Cc1ccc(N(C)C)cc1
InChIInChI=1S/C26H35N3O3/c1-18-8-13-25(31-4)24(14-18)27-26(30)32-23-15-21-6-5-7-22(16-23)29(21)17-19-9-11-20(12-10-19)28(2)3/h8-14,21-23H,5-7,15-17H2,1-4H3,(H,27,30)
InChIKeyLLKXKYKXJPUWCM-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.20
Rot. Bonds6

About [9-[[4-(dimethylamino)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate

[9-[[4-(dimethylamino)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate (PubChem CID 24968535) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is [9-[[4-(dimethylamino)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate.

Molecular Properties

Compound Name[9-[[4-(dimethylamino)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate
PubChem CID24968535
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name[9-[[4-(dimethylamino)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate
SMILESCOc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2Cc1ccc(N(C)C)cc1
InChIInChI=1S/C26H35N3O3/c1-18-8-13-25(31-4)24(14-18)27-26(30)32-23-15-21-6-5-7-22(16-23)29(21)17-19-9-11-20(12-10-19)28(2)3/h8-14,21-23H,5-7,15-17H2,1-4H3,(H,27,30)
InChIKeyLLKXKYKXJPUWCM-UHFFFAOYSA-N
XLogP5.20
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[[4-(dimethylamino)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate?
The IUPAC name of [9-[[4-(dimethylamino)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate (CID 24968535) is [9-[[4-(dimethylamino)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate.
What is the SMILES notation for [9-[[4-(dimethylamino)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate?
The canonical SMILES for [9-[[4-(dimethylamino)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate is COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2Cc1ccc(N(C)C)cc1.
What is the InChIKey of [9-[[4-(dimethylamino)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate?
The InChIKey is LLKXKYKXJPUWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-18-8-13-25(31-4)24(14-18)27-26(30)32-23-15-21-6-5-7-22(16-23)29(21)17-19-9-11-20(12-10-19)28(2)3/h8-14,21-23H,5-7,15-17H2,1-4H3,(H,27,30).
What are the key properties of [9-[[4-(dimethylamino)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate?
[9-[[4-(dimethylamino)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate has a molecular weight of 437.58 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[[4-(dimethylamino)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate is sourced from PubChem (CID 24968535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).