[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-methoxy-2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate

C29H38N2O3 — CID 175766703

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-methoxy-2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
SMILESCOc1cc2c(cc1-c1ccc(C(C)C)cc1)CC(C)(C)C2NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C29H38N2O3/c1-18(2)19-6-8-20(9-7-19)23-14-22-16-29(3,4)27(24(22)15-25(23)33-5)30-28(32)34-26-17-31-12-10-21(26)11-13-31/h6-9,14-15,18,21,26-27H,10-13,16-17H2,1-5H3,(H,30,32)/t26-,27?/m0/s1
InChIKeyUJCBQDOSRZIEQQ-QBHOUYDASA-N
MW462.63 g/mol
LogP5.93
Rot. Bonds5

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-methoxy-2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-methoxy-2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate (PubChem CID 175766703) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-methoxy-2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-methoxy-2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
PubChem CID175766703
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-methoxy-2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
SMILESCOc1cc2c(cc1-c1ccc(C(C)C)cc1)CC(C)(C)C2NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C29H38N2O3/c1-18(2)19-6-8-20(9-7-19)23-14-22-16-29(3,4)27(24(22)15-25(23)33-5)30-28(32)34-26-17-31-12-10-21(26)11-13-31/h6-9,14-15,18,21,26-27H,10-13,16-17H2,1-5H3,(H,30,32)/t26-,27?/m0/s1
InChIKeyUJCBQDOSRZIEQQ-QBHOUYDASA-N
XLogP5.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-methoxy-2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-methoxy-2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-methoxy-2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate (CID 175766703) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-methoxy-2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-methoxy-2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-methoxy-2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate is COc1cc2c(cc1-c1ccc(C(C)C)cc1)CC(C)(C)C2NC(=O)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-methoxy-2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is UJCBQDOSRZIEQQ-QBHOUYDASA-N. The full InChI is InChI=1S/C29H38N2O3/c1-18(2)19-6-8-20(9-7-19)23-14-22-16-29(3,4)27(24(22)15-25(23)33-5)30-28(32)34-26-17-31-12-10-21(26)11-13-31/h6-9,14-15,18,21,26-27H,10-13,16-17H2,1-5H3,(H,30,32)/t26-,27?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-methoxy-2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-methoxy-2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 462.63 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-methoxy-2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 175766703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).