1-[2,16-diphenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine

C54H52N2O2 — CID 155361794

About 1-[2,16-diphenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine

1-[2,16-diphenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine (PubChem CID 155361794) has the molecular formula C54H52N2O2 and a molecular weight of 761.02 g/mol. Its IUPAC name is 1-[2,16-diphenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine.

Molecular Properties

• Compound Name: 1-[2,16-diphenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine
• PubChem CID: 155361794
• Molecular Formula: C54H52N2O2
• Molecular Weight: 761.02 g/mol
• Exact Mass: 760.40
• IUPAC Name: 1-[2,16-diphenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine
• SMILES: CC(C)C1CCN(c2ccc3cc4c(cc3c2)oc2c(-c3ccccc3)c3c(oc5cc6cc(N7CCC(C(C)C)CC7)ccc6cc53)c(-c3ccccc3)c24)CC1
• InChI: InChI=1S/C54H52N2O2/c1-33(2)35-19-23-55(24-20-35)43-17-15-39-29-45-47(31-41(39)27-43)57-53-50(38-13-9-6-10-14-38)52-46-30-40-16-18-44(56-25-21-36(22-26-56)34(3)4)28-42(40)32-48(46)58-54(52)49(51(45)53)37-11-7-5-8-12-37/h5-18,27-36H,19-26H2,1-4H3
• InChIKey: RQOBWCMHZGFJFF-UHFFFAOYSA-N
• XLogP: 14.87
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.02
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2,16-diphenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine?

The IUPAC name of 1-[2,16-diphenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine (CID 155361794) is 1-[2,16-diphenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine.

What is the SMILES notation for 1-[2,16-diphenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine?

The canonical SMILES for 1-[2,16-diphenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine is CC(C)C1CCN(c2ccc3cc4c(cc3c2)oc2c(-c3ccccc3)c3c(oc5cc6cc(N7CCC(C(C)C)CC7)ccc6cc53)c(-c3ccccc3)c24)CC1.

What is the InChIKey of 1-[2,16-diphenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine?

The InChIKey is RQOBWCMHZGFJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52N2O2/c1-33(2)35-19-23-55(24-20-35)43-17-15-39-29-45-47(31-41(39)27-43)57-53-50(38-13-9-6-10-14-38)52-46-30-40-16-18-44(56-25-21-36(22-26-56)34(3)4)28-42(40)32-48(46)58-54(52)49(51(45)53)37-11-7-5-8-12-37/h5-18,27-36H,19-26H2,1-4H3.

What are the key properties of 1-[2,16-diphenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine?

1-[2,16-diphenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine has a molecular weight of 761.02 g/mol, XLogP of 14.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,16-diphenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine is sourced from PubChem (CID 155361794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).