[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

C26H31ClN2O3 — CID 156739487

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCOc1ccc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)cc1Cl
InChIInChI=1S/C26H31ClN2O3/c1-26(2)14-19-12-17(18-5-7-22(31-3)21(27)13-18)4-6-20(19)24(26)28-25(30)32-23-15-29-10-8-16(23)9-11-29/h4-7,12-13,16,23-24H,8-11,14-15H2,1-3H3,(H,28,30)/t23-,24?/m1/s1
InChIKeyFNQYXOJODJBUDU-MIHMCVIASA-N
MW455.00 g/mol
LogP5.46
Rot. Bonds4

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 156739487) has the molecular formula C26H31ClN2O3 and a molecular weight of 455.00 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
PubChem CID156739487
Molecular FormulaC26H31ClN2O3
Molecular Weight455.00 g/mol
Exact Mass454.20
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCOc1ccc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)cc1Cl
InChIInChI=1S/C26H31ClN2O3/c1-26(2)14-19-12-17(18-5-7-22(31-3)21(27)13-18)4-6-20(19)24(26)28-25(30)32-23-15-29-10-8-16(23)9-11-29/h4-7,12-13,16,23-24H,8-11,14-15H2,1-3H3,(H,28,30)/t23-,24?/m1/s1
InChIKeyFNQYXOJODJBUDU-MIHMCVIASA-N
XLogP5.46
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739653
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-chloro-4-propan-2-yloxyphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739662
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluoro-3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739568
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739559
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-dichloro-4-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766906
[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(4-propylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739488
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766743
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 175766935
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739548
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(difluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766775
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-chlorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766704

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (CID 156739487) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is COc1ccc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)cc1Cl.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is FNQYXOJODJBUDU-MIHMCVIASA-N. The full InChI is InChI=1S/C26H31ClN2O3/c1-26(2)14-19-12-17(18-5-7-22(31-3)21(27)13-18)4-6-20(19)24(26)28-25(30)32-23-15-29-10-8-16(23)9-11-29/h4-7,12-13,16,23-24H,8-11,14-15H2,1-3H3,(H,28,30)/t23-,24?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 455.00 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 156739487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).