thiophen-2-yl N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-3-pyridinyl]carbamate

C35H43N5O3S — CID 129158920

About thiophen-2-yl N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-3-pyridinyl]carbamate

thiophen-2-yl N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-3-pyridinyl]carbamate (PubChem CID 129158920) has the molecular formula C35H43N5O3S and a molecular weight of 613.83 g/mol. Its IUPAC name is thiophen-2-yl N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: thiophen-2-yl N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-3-pyridinyl]carbamate
• PubChem CID: 129158920
• Molecular Formula: C35H43N5O3S
• Molecular Weight: 613.83 g/mol
• Exact Mass: 613.31
• IUPAC Name: thiophen-2-yl N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-3-pyridinyl]carbamate
• SMILES: CC(C)(C)c1ccc(C(=O)N2CC3C(C2)C3CN(C(=O)Oc2cccs2)c2ccc(N3CCC(N4CCCC4)C3)nc2)cc1
• InChI: InChI=1S/C35H43N5O3S/c1-35(2,3)25-10-8-24(9-11-25)33(41)39-21-28-29(22-39)30(28)23-40(34(42)43-32-7-6-18-44-32)26-12-13-31(36-19-26)38-17-14-27(20-38)37-15-4-5-16-37/h6-13,18-19,27-30H,4-5,14-17,20-23H2,1-3H3
• InChIKey: QZBRHHFHAGIREJ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 69.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.83
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of thiophen-2-yl N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-3-pyridinyl]carbamate?

The IUPAC name of thiophen-2-yl N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-3-pyridinyl]carbamate (CID 129158920) is thiophen-2-yl N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-3-pyridinyl]carbamate.

What is the SMILES notation for thiophen-2-yl N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-3-pyridinyl]carbamate?

The canonical SMILES for thiophen-2-yl N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-3-pyridinyl]carbamate is CC(C)(C)c1ccc(C(=O)N2CC3C(C2)C3CN(C(=O)Oc2cccs2)c2ccc(N3CCC(N4CCCC4)C3)nc2)cc1.

What is the InChIKey of thiophen-2-yl N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-3-pyridinyl]carbamate?

The InChIKey is QZBRHHFHAGIREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O3S/c1-35(2,3)25-10-8-24(9-11-25)33(41)39-21-28-29(22-39)30(28)23-40(34(42)43-32-7-6-18-44-32)26-12-13-31(36-19-26)38-17-14-27(20-38)37-15-4-5-16-37/h6-13,18-19,27-30H,4-5,14-17,20-23H2,1-3H3.

What are the key properties of thiophen-2-yl N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-3-pyridinyl]carbamate?

thiophen-2-yl N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-3-pyridinyl]carbamate has a molecular weight of 613.83 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for thiophen-2-yl N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-3-pyridinyl]carbamate is sourced from PubChem (CID 129158920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).