4-propan-2-yl-1-[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]piperidine

C42H44N2O2 — CID 155361416

About 4-propan-2-yl-1-[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]piperidine

4-propan-2-yl-1-[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]piperidine (PubChem CID 155361416) has the molecular formula C42H44N2O2 and a molecular weight of 608.83 g/mol. Its IUPAC name is 4-propan-2-yl-1-[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]piperidine.

Molecular Properties

• Compound Name: 4-propan-2-yl-1-[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]piperidine
• PubChem CID: 155361416
• Molecular Formula: C42H44N2O2
• Molecular Weight: 608.83 g/mol
• Exact Mass: 608.34
• IUPAC Name: 4-propan-2-yl-1-[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]piperidine
• SMILES: CC(C)C1CCN(c2ccc3cc4c(cc3c2)oc2cc3c(cc24)oc2cc4cc(N5CCC(C(C)C)CC5)ccc4cc23)CC1
• InChI: InChI=1S/C42H44N2O2/c1-25(2)27-9-13-43(14-10-27)33-7-5-29-19-35-37-23-42-38(24-41(37)45-39(35)21-31(29)17-33)36-20-30-6-8-34(18-32(30)22-40(36)46-42)44-15-11-28(12-16-44)26(3)4/h5-8,17-28H,9-16H2,1-4H3
• InChIKey: OFLHDLPLBBEDPN-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.83
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1-[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]piperidine?

The IUPAC name of 4-propan-2-yl-1-[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]piperidine (CID 155361416) is 4-propan-2-yl-1-[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]piperidine.

What is the SMILES notation for 4-propan-2-yl-1-[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]piperidine?

The canonical SMILES for 4-propan-2-yl-1-[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]piperidine is CC(C)C1CCN(c2ccc3cc4c(cc3c2)oc2cc3c(cc24)oc2cc4cc(N5CCC(C(C)C)CC5)ccc4cc23)CC1.

What is the InChIKey of 4-propan-2-yl-1-[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]piperidine?

The InChIKey is OFLHDLPLBBEDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N2O2/c1-25(2)27-9-13-43(14-10-27)33-7-5-29-19-35-37-23-42-38(24-41(37)45-39(35)21-31(29)17-33)36-20-30-6-8-34(18-32(30)22-40(36)46-42)44-15-11-28(12-16-44)26(3)4/h5-8,17-28H,9-16H2,1-4H3.

What are the key properties of 4-propan-2-yl-1-[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]piperidine?

4-propan-2-yl-1-[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]piperidine has a molecular weight of 608.83 g/mol, XLogP of 11.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-propan-2-yl-1-[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]piperidine is sourced from PubChem (CID 155361416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).