N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide;4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide

C138H176N20O10 — CID 161275420

About N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide;4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide

N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide;4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide (PubChem CID 161275420) has the molecular formula C138H176N20O10 and a molecular weight of 2275.06 g/mol. Its IUPAC name is N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide;4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide;4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide
• PubChem CID: 161275420
• Molecular Formula: C138H176N20O10
• Molecular Weight: 2275.06 g/mol
• Exact Mass: 2273.39
• IUPAC Name: N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide;4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide
• SMILES: C=CCN1C2CC1CN(C(c1ccc(C(=O)NN3CCCC3)cc1)c1cccc(O)c1)C2.C=CCN1C2CC1CN(C(c1ccc(C(=O)NN3CCCCC3)cc1)c1cccc(O)c1)C2.C=CCN1C2CC1CN(C(c1ccc(C(=O)NN3CCCCC3)cc1)c1cccc(OC)c1)C2.C=CCN1C2CC1CN(C(c1ccc(C(=O)NN3CCCCCC3)cc1)c1cccc(O)c1)C2.C=CCN1C2CC1CN(C(c1ccc(C(=O)NN3CCCCCC3)cc1)c1cccc(OC)c1)C2
• InChI: InChI=1S/C29H38N4O2.2C28H36N4O2.C27H34N4O2.C26H32N4O2/c1-3-15-33-25-19-26(33)21-31(20-25)28(24-9-8-10-27(18-24)35-2)22-11-13-23(14-12-22)29(34)30-32-16-6-4-5-7-17-32;1-3-14-32-24-18-25(32)20-30(19-24)27(23-8-7-9-26(17-23)34-2)21-10-12-22(13-11-21)28(33)29-31-15-5-4-6-16-31;1-2-14-32-24-18-25(32)20-30(19-24)27(23-8-7-9-26(33)17-23)21-10-12-22(13-11-21)28(34)29-31-15-5-3-4-6-16-31;1-2-13-31-23-17-24(31)19-29(18-23)26(22-7-6-8-25(32)16-22)20-9-11-21(12-10-20)27(33)28-30-14-4-3-5-15-30;1-2-12-30-22-16-23(30)18-28(17-22)25(21-6-5-7-24(31)15-21)19-8-10-20(11-9-19)26(32)27-29-13-3-4-14-29/h3,8-14,18,25-26,28H,1,4-7,15-17,19-21H2,2H3,(H,30,34);3,7-13,17,24-25,27H,1,4-6,14-16,18-20H2,2H3,(H,29,33);2,7-13,17,24-25,27,33H,1,3-6,14-16,18-20H2,(H,29,34);2,6-12,16,23-24,26,32H,1,3-5,13-15,17-19H2,(H,28,33);2,5-11,15,22-23,25,31H,1,3-4,12-14,16-18H2,(H,27,32)
• InChIKey: VEJMFFVJQUMMGI-UHFFFAOYSA-N
• XLogP: 18.78
• TPSA: 273.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 37
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2275.06
LogP ≤ 5	18.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide;4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide?

The IUPAC name of N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide;4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide (CID 161275420) is N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide;4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide.

What is the SMILES notation for N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide;4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide?

The canonical SMILES for N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide;4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide is C=CCN1C2CC1CN(C(c1ccc(C(=O)NN3CCCC3)cc1)c1cccc(O)c1)C2.C=CCN1C2CC1CN(C(c1ccc(C(=O)NN3CCCCC3)cc1)c1cccc(O)c1)C2.C=CCN1C2CC1CN(C(c1ccc(C(=O)NN3CCCCC3)cc1)c1cccc(OC)c1)C2.C=CCN1C2CC1CN(C(c1ccc(C(=O)NN3CCCCCC3)cc1)c1cccc(O)c1)C2.C=CCN1C2CC1CN(C(c1ccc(C(=O)NN3CCCCCC3)cc1)c1cccc(OC)c1)C2.

What is the InChIKey of N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide;4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide?

The InChIKey is VEJMFFVJQUMMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2.2C28H36N4O2.C27H34N4O2.C26H32N4O2/c1-3-15-33-25-19-26(33)21-31(20-25)28(24-9-8-10-27(18-24)35-2)22-11-13-23(14-12-22)29(34)30-32-16-6-4-5-7-17-32;1-3-14-32-24-18-25(32)20-30(19-24)27(23-8-7-9-26(17-23)34-2)21-10-12-22(13-11-21)28(33)29-31-15-5-4-6-16-31;1-2-14-32-24-18-25(32)20-30(19-24)27(23-8-7-9-26(33)17-23)21-10-12-22(13-11-21)28(34)29-31-15-5-3-4-6-16-31;1-2-13-31-23-17-24(31)19-29(18-23)26(22-7-6-8-25(32)16-22)20-9-11-21(12-10-20)27(33)28-30-14-4-3-5-15-30;1-2-12-30-22-16-23(30)18-28(17-22)25(21-6-5-7-24(31)15-21)19-8-10-20(11-9-19)26(32)27-29-13-3-4-14-29/h3,8-14,18,25-26,28H,1,4-7,15-17,19-21H2,2H3,(H,30,34);3,7-13,17,24-25,27H,1,4-6,14-16,18-20H2,2H3,(H,29,33);2,7-13,17,24-25,27,33H,1,3-6,14-16,18-20H2,(H,29,34);2,6-12,16,23-24,26,32H,1,3-5,13-15,17-19H2,(H,28,33);2,5-11,15,22-23,25,31H,1,3-4,12-14,16-18H2,(H,27,32).

What are the key properties of N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide;4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide?

N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide;4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide has a molecular weight of 2275.06 g/mol, XLogP of 18.78, 37 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-(azepan-1-yl)-4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;N-(azepan-1-yl)-4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]benzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide;4-[(3-hydroxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-pyrrolidin-1-ylbenzamide;4-[(3-methoxyphenyl)-(6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methyl]-N-piperidin-1-ylbenzamide is sourced from PubChem (CID 161275420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).