[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)carbamic acid;cyclopentane

C31H44N4O5S — CID 129158909

About [3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)carbamic acid;cyclopentane

[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)carbamic acid;cyclopentane (PubChem CID 129158909) has the molecular formula C31H44N4O5S and a molecular weight of 584.78 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)carbamic acid;cyclopentane.

Molecular Properties

• Compound Name: [3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)carbamic acid;cyclopentane
• PubChem CID: 129158909
• Molecular Formula: C31H44N4O5S
• Molecular Weight: 584.78 g/mol
• Exact Mass: 584.30
• IUPAC Name: [3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)carbamic acid;cyclopentane
• SMILES: C1CCCC1.CC(C)(C)c1ccc(S(=O)(=O)N2CC3C(CN(C(=O)O)c4ccc(N5CCOCC5)nc4)C3C2)cc1
• InChI: InChI=1S/C26H34N4O5S.C5H10/c1-26(2,3)18-4-7-20(8-5-18)36(33,34)29-15-21-22(16-29)23(21)17-30(25(31)32)19-6-9-24(27-14-19)28-10-12-35-13-11-28;1-2-4-5-3-1/h4-9,14,21-23H,10-13,15-17H2,1-3H3,(H,31,32);1-5H2
• InChIKey: PCDNJDOCRLWMPB-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 103.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.78
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)carbamic acid;cyclopentane?

The IUPAC name of [3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)carbamic acid;cyclopentane (CID 129158909) is [3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)carbamic acid;cyclopentane.

What is the SMILES notation for [3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)carbamic acid;cyclopentane?

The canonical SMILES for [3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)carbamic acid;cyclopentane is C1CCCC1.CC(C)(C)c1ccc(S(=O)(=O)N2CC3C(CN(C(=O)O)c4ccc(N5CCOCC5)nc4)C3C2)cc1.

What is the InChIKey of [3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)carbamic acid;cyclopentane?

The InChIKey is PCDNJDOCRLWMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5S.C5H10/c1-26(2,3)18-4-7-20(8-5-18)36(33,34)29-15-21-22(16-29)23(21)17-30(25(31)32)19-6-9-24(27-14-19)28-10-12-35-13-11-28;1-2-4-5-3-1/h4-9,14,21-23H,10-13,15-17H2,1-3H3,(H,31,32);1-5H2.

What are the key properties of [3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)carbamic acid;cyclopentane?

[3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)carbamic acid;cyclopentane has a molecular weight of 584.78 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)carbamic acid;cyclopentane is sourced from PubChem (CID 129158909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).