azepan-1-yl-[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]methanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone;[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone

C126H152N12O8 — CID 158041890

About azepan-1-yl-[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]methanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone;[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone

azepan-1-yl-[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]methanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone;[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 158041890) has the molecular formula C126H152N12O8 and a molecular weight of 1962.68 g/mol. Its IUPAC name is azepan-1-yl-[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]methanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone;[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: azepan-1-yl-[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]methanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone;[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone
• PubChem CID: 158041890
• Molecular Formula: C126H152N12O8
• Molecular Weight: 1962.68 g/mol
• Exact Mass: 1961.19
• IUPAC Name: azepan-1-yl-[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]methanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone;[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone
• SMILES: C=CCN1C2CCC3N(C(c4ccc(C(=O)N5CCCC5)cc4)c4cccc(O)c4)C4CCC1C234.C=CCN1C2CCC3N(C(c4ccc(C(=O)N5CCCCC5)cc4)c4cccc(O)c4)C4CCC1C234.C=CCN1C2CCC3N(C(c4ccc(C(=O)N5CCCCC5)cc4)c4cccc(OC)c4)C4CCC1C234.C=CCN1C2CCC3N(C(c4ccc(C(=O)N5CCCCCC5)cc4)c4cccc(OC)c4)C4CCC1C234
• InChI: InChI=1S/C33H41N3O2.C32H39N3O2.C31H37N3O2.C30H35N3O2/c1-3-19-35-27-15-17-29-33(27)28(35)16-18-30(33)36(29)31(25-9-8-10-26(22-25)38-2)23-11-13-24(14-12-23)32(37)34-20-6-4-5-7-21-34;1-3-18-34-26-14-16-28-32(26)27(34)15-17-29(32)35(28)30(24-8-7-9-25(21-24)37-2)22-10-12-23(13-11-22)31(36)33-19-5-4-6-20-33;1-2-17-33-25-13-15-27-31(25)26(33)14-16-28(31)34(27)29(23-7-6-8-24(35)20-23)21-9-11-22(12-10-21)30(36)32-18-4-3-5-19-32;1-2-16-32-24-12-14-26-30(24)25(32)13-15-27(30)33(26)28(22-6-5-7-23(34)19-22)20-8-10-21(11-9-20)29(35)31-17-3-4-18-31/h3,8-14,22,27-31H,1,4-7,15-21H2,2H3;3,7-13,21,26-30H,1,4-6,14-20H2,2H3;2,6-12,20,25-29,35H,1,3-5,13-19H2;2,5-11,19,24-28,34H,1,3-4,12-18H2
• InChIKey: FILJHPYUMQYNQE-UHFFFAOYSA-N
• XLogP: 20.50
• TPSA: 166.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1962.68
LogP ≤ 5	20.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]methanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone;[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone?

The IUPAC name of azepan-1-yl-[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]methanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone;[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone (CID 158041890) is azepan-1-yl-[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]methanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone;[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone.

What is the SMILES notation for azepan-1-yl-[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]methanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone;[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone?

The canonical SMILES for azepan-1-yl-[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]methanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone;[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone is C=CCN1C2CCC3N(C(c4ccc(C(=O)N5CCCC5)cc4)c4cccc(O)c4)C4CCC1C234.C=CCN1C2CCC3N(C(c4ccc(C(=O)N5CCCCC5)cc4)c4cccc(O)c4)C4CCC1C234.C=CCN1C2CCC3N(C(c4ccc(C(=O)N5CCCCC5)cc4)c4cccc(OC)c4)C4CCC1C234.C=CCN1C2CCC3N(C(c4ccc(C(=O)N5CCCCCC5)cc4)c4cccc(OC)c4)C4CCC1C234.

What is the InChIKey of azepan-1-yl-[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]methanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone;[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone?

The InChIKey is FILJHPYUMQYNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O2.C32H39N3O2.C31H37N3O2.C30H35N3O2/c1-3-19-35-27-15-17-29-33(27)28(35)16-18-30(33)36(29)31(25-9-8-10-26(22-25)38-2)23-11-13-24(14-12-23)32(37)34-20-6-4-5-7-21-34;1-3-18-34-26-14-16-28-32(26)27(34)15-17-29(32)35(28)30(24-8-7-9-25(21-24)37-2)22-10-12-23(13-11-22)31(36)33-19-5-4-6-20-33;1-2-17-33-25-13-15-27-31(25)26(33)14-16-28(31)34(27)29(23-7-6-8-24(35)20-23)21-9-11-22(12-10-21)30(36)32-18-4-3-5-19-32;1-2-16-32-24-12-14-26-30(24)25(32)13-15-27(30)33(26)28(22-6-5-7-23(34)19-22)20-8-10-21(11-9-20)29(35)31-17-3-4-18-31/h3,8-14,22,27-31H,1,4-7,15-21H2,2H3;3,7-13,21,26-30H,1,4-6,14-20H2,2H3;2,6-12,20,25-29,35H,1,3-5,13-19H2;2,5-11,19,24-28,34H,1,3-4,12-18H2.

What are the key properties of azepan-1-yl-[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]methanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone;[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone?

azepan-1-yl-[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]methanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone;[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 1962.68 g/mol, XLogP of 20.50, 26 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for azepan-1-yl-[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]methanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone;[4-[(3-hydroxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone;[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatetracyclo[4.4.1.03,11.08,11]undecan-2-yl)methyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 158041890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).