[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

C30H40N2O3 — CID 156739582

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 156739582) has the molecular formula C30H40N2O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-methoxy-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-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
• PubChem CID: 156739582
• Molecular Formula: C30H40N2O3
• Molecular Weight: 476.66 g/mol
• Exact Mass: 476.30
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
• SMILES: COc1cc2c(cc1-c1cccc(C(C)(C)C)c1)CC(C)(C)C2NC(=O)O[C@@H]1CN2CCC1CC2
• InChI: InChI=1S/C30H40N2O3/c1-29(2,3)22-9-7-8-20(14-22)23-15-21-17-30(4,5)27(24(21)16-25(23)34-6)31-28(33)35-26-18-32-12-10-19(26)11-13-32/h7-9,14-16,19,26-27H,10-13,17-18H2,1-6H3,(H,31,33)/t26-,27?/m1/s1
• InChIKey: JMGXBAARFFKYQK-AVJYQCBHSA-N
• XLogP: 6.10
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.66
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-methoxy-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-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (CID 156739582) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-methoxy-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-tert-butylphenyl)-6-methoxy-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-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is COc1cc2c(cc1-c1cccc(C(C)(C)C)c1)CC(C)(C)C2NC(=O)O[C@@H]1CN2CCC1CC2.

What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?

The InChIKey is JMGXBAARFFKYQK-AVJYQCBHSA-N. The full InChI is InChI=1S/C30H40N2O3/c1-29(2,3)22-9-7-8-20(14-22)23-15-21-17-30(4,5)27(24(21)16-25(23)34-6)31-28(33)35-26-18-32-12-10-19(26)11-13-32/h7-9,14-16,19,26-27H,10-13,17-18H2,1-6H3,(H,31,33)/t26-,27?/m1/s1.

What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 476.66 g/mol, XLogP of 6.10, 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-tert-butylphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 156739582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).