9,23-bis(2-methylpiperidin-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-tridecaene-2-carbonitrile

C39H35N3O2 — CID 155361768

About 9,23-bis(2-methylpiperidin-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-tridecaene-2-carbonitrile

9,23-bis(2-methylpiperidin-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-tridecaene-2-carbonitrile (PubChem CID 155361768) has the molecular formula C39H35N3O2 and a molecular weight of 577.73 g/mol. Its IUPAC name is 9,23-bis(2-methylpiperidin-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-tridecaene-2-carbonitrile.

Molecular Properties

• Compound Name: 9,23-bis(2-methylpiperidin-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-tridecaene-2-carbonitrile
• PubChem CID: 155361768
• Molecular Formula: C39H35N3O2
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.27
• IUPAC Name: 9,23-bis(2-methylpiperidin-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-tridecaene-2-carbonitrile
• SMILES: CC1CCCCN1c1ccc2cc3c(cc2c1)oc1c(C#N)c2c(cc13)oc1cc3cc(N4CCCCC4C)ccc3cc12
• InChI: InChI=1S/C39H35N3O2/c1-23-7-3-5-13-41(23)29-11-9-25-17-31-32-21-37-38(34(22-40)39(32)44-35(31)19-27(25)15-29)33-18-26-10-12-30(16-28(26)20-36(33)43-37)42-14-6-4-8-24(42)2/h9-12,15-21,23-24H,3-8,13-14H2,1-2H3
• InChIKey: YIVCTECGLWZWGK-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 56.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9,23-bis(2-methylpiperidin-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-tridecaene-2-carbonitrile?

The IUPAC name of 9,23-bis(2-methylpiperidin-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-tridecaene-2-carbonitrile (CID 155361768) is 9,23-bis(2-methylpiperidin-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-tridecaene-2-carbonitrile.

What is the SMILES notation for 9,23-bis(2-methylpiperidin-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-tridecaene-2-carbonitrile?

The canonical SMILES for 9,23-bis(2-methylpiperidin-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-tridecaene-2-carbonitrile is CC1CCCCN1c1ccc2cc3c(cc2c1)oc1c(C#N)c2c(cc13)oc1cc3cc(N4CCCCC4C)ccc3cc12.

What is the InChIKey of 9,23-bis(2-methylpiperidin-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-tridecaene-2-carbonitrile?

The InChIKey is YIVCTECGLWZWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O2/c1-23-7-3-5-13-41(23)29-11-9-25-17-31-32-21-37-38(34(22-40)39(32)44-35(31)19-27(25)15-29)33-18-26-10-12-30(16-28(26)20-36(33)43-37)42-14-6-4-8-24(42)2/h9-12,15-21,23-24H,3-8,13-14H2,1-2H3.

What are the key properties of 9,23-bis(2-methylpiperidin-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-tridecaene-2-carbonitrile?

9,23-bis(2-methylpiperidin-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-tridecaene-2-carbonitrile has a molecular weight of 577.73 g/mol, XLogP of 10.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9,23-bis(2-methylpiperidin-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-tridecaene-2-carbonitrile is sourced from PubChem (CID 155361768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).