[(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

C29H37ClN2O4 — CID 156739662

About [(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

[(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 (PubChem CID 156739662) has the molecular formula C29H37ClN2O4 and a molecular weight of 513.08 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 156739662
• Molecular Formula: C29H37ClN2O4
• Molecular Weight: 513.08 g/mol
• Exact Mass: 512.24
• IUPAC Name: [(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
• SMILES: COc1cc2c(cc1-c1ccc(OC(C)C)c(Cl)c1)CC(C)(C)C2NC(=O)O[C@@H]1CN2CCC1CC2
• InChI: InChI=1S/C29H37ClN2O4/c1-17(2)35-24-7-6-19(13-23(24)30)21-12-20-15-29(3,4)27(22(20)14-25(21)34-5)31-28(33)36-26-16-32-10-8-18(26)9-11-32/h6-7,12-14,17-18,26-27H,8-11,15-16H2,1-5H3,(H,31,33)/t26-,27?/m1/s1
• InChIKey: DIYAIOKGIFUTKJ-AVJYQCBHSA-N
• XLogP: 6.25
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.08
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is COc1cc2c(cc1-c1ccc(OC(C)C)c(Cl)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-chloro-4-propan-2-yloxyphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?

The InChIKey is DIYAIOKGIFUTKJ-AVJYQCBHSA-N. The full InChI is InChI=1S/C29H37ClN2O4/c1-17(2)35-24-7-6-19(13-23(24)30)21-12-20-15-29(3,4)27(22(20)14-25(21)34-5)31-28(33)36-26-16-32-10-8-18(26)9-11-32/h6-7,12-14,17-18,26-27H,8-11,15-16H2,1-5H3,(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-chloro-4-propan-2-yloxyphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?

[(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 has a molecular weight of 513.08 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-propan-2-yloxyphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 156739662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).