1-[2-phenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine

C48H48N2O2 — CID 155363101

About 1-[2-phenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine

1-[2-phenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine (PubChem CID 155363101) has the molecular formula C48H48N2O2 and a molecular weight of 684.92 g/mol. Its IUPAC name is 1-[2-phenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine.

Molecular Properties

• Compound Name: 1-[2-phenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine
• PubChem CID: 155363101
• Molecular Formula: C48H48N2O2
• Molecular Weight: 684.92 g/mol
• Exact Mass: 684.37
• IUPAC Name: 1-[2-phenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine
• SMILES: CC(C)C1CCN(c2ccc3cc4c(cc3c2)oc2c(-c3ccccc3)c3c(cc24)oc2cc4cc(N5CCC(C(C)C)CC5)ccc4cc23)CC1
• InChI: InChI=1S/C48H48N2O2/c1-29(2)31-14-18-49(19-15-31)38-12-10-34-24-40-41-28-45-47(46(33-8-6-5-7-9-33)48(41)52-43(40)26-36(34)22-38)42-25-35-11-13-39(23-37(35)27-44(42)51-45)50-20-16-32(17-21-50)30(3)4/h5-13,22-32H,14-21H2,1-4H3
• InChIKey: KMWPATGLKLKFMW-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.92
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-phenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine?

The IUPAC name of 1-[2-phenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine (CID 155363101) is 1-[2-phenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine.

What is the SMILES notation for 1-[2-phenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine?

The canonical SMILES for 1-[2-phenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine is CC(C)C1CCN(c2ccc3cc4c(cc3c2)oc2c(-c3ccccc3)c3c(cc24)oc2cc4cc(N5CCC(C(C)C)CC5)ccc4cc23)CC1.

What is the InChIKey of 1-[2-phenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine?

The InChIKey is KMWPATGLKLKFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N2O2/c1-29(2)31-14-18-49(19-15-31)38-12-10-34-24-40-41-28-45-47(46(33-8-6-5-7-9-33)48(41)52-43(40)26-36(34)22-38)42-25-35-11-13-39(23-37(35)27-44(42)51-45)50-20-16-32(17-21-50)30(3)4/h5-13,22-32H,14-21H2,1-4H3.

What are the key properties of 1-[2-phenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine?

1-[2-phenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine has a molecular weight of 684.92 g/mol, XLogP of 13.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-phenyl-23-(4-propan-2-ylpiperidin-1-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl]-4-propan-2-ylpiperidine is sourced from PubChem (CID 155363101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).