(14R)-8,14-dimethyl-20-[4-(2-oxopyrrolidin-1-yl)butanoyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

C28H39N7O5 — CID 135109467

About (14R)-8,14-dimethyl-20-[4-(2-oxopyrrolidin-1-yl)butanoyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

(14R)-8,14-dimethyl-20-[4-(2-oxopyrrolidin-1-yl)butanoyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (PubChem CID 135109467) has the molecular formula C28H39N7O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is (14R)-8,14-dimethyl-20-[4-(2-oxopyrrolidin-1-yl)butanoyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

Molecular Properties

• Compound Name: (14R)-8,14-dimethyl-20-[4-(2-oxopyrrolidin-1-yl)butanoyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
• PubChem CID: 135109467
• Molecular Formula: C28H39N7O5
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.30
• IUPAC Name: (14R)-8,14-dimethyl-20-[4-(2-oxopyrrolidin-1-yl)butanoyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
• SMILES: Cc1ccc2c(c1)OCCCn1cc(nn1)CN(C(=O)CCCN1CCCC1=O)CCCNC(=O)[C@@H](C)NC2=O
• InChI: InChI=1S/C28H39N7O5/c1-20-9-10-23-24(17-20)40-16-6-15-35-19-22(31-32-35)18-34(14-5-11-29-27(38)21(2)30-28(23)39)26(37)8-4-13-33-12-3-7-25(33)36/h9-10,17,19,21H,3-8,11-16,18H2,1-2H3,(H,29,38)(H,30,39)/t21-/m1/s1
• InChIKey: ICPAINMSAJKBAI-OAQYLSRUSA-N
• XLogP: 1.43
• TPSA: 138.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (14R)-8,14-dimethyl-20-[4-(2-oxopyrrolidin-1-yl)butanoyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The IUPAC name of (14R)-8,14-dimethyl-20-[4-(2-oxopyrrolidin-1-yl)butanoyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (CID 135109467) is (14R)-8,14-dimethyl-20-[4-(2-oxopyrrolidin-1-yl)butanoyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

What is the SMILES notation for (14R)-8,14-dimethyl-20-[4-(2-oxopyrrolidin-1-yl)butanoyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The canonical SMILES for (14R)-8,14-dimethyl-20-[4-(2-oxopyrrolidin-1-yl)butanoyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is Cc1ccc2c(c1)OCCCn1cc(nn1)CN(C(=O)CCCN1CCCC1=O)CCCNC(=O)[C@@H](C)NC2=O.

What is the InChIKey of (14R)-8,14-dimethyl-20-[4-(2-oxopyrrolidin-1-yl)butanoyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The InChIKey is ICPAINMSAJKBAI-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H39N7O5/c1-20-9-10-23-24(17-20)40-16-6-15-35-19-22(31-32-35)18-34(14-5-11-29-27(38)21(2)30-28(23)39)26(37)8-4-13-33-12-3-7-25(33)36/h9-10,17,19,21H,3-8,11-16,18H2,1-2H3,(H,29,38)(H,30,39)/t21-/m1/s1.

What are the key properties of (14R)-8,14-dimethyl-20-[4-(2-oxopyrrolidin-1-yl)butanoyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

(14R)-8,14-dimethyl-20-[4-(2-oxopyrrolidin-1-yl)butanoyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione has a molecular weight of 553.66 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (14R)-8,14-dimethyl-20-[4-(2-oxopyrrolidin-1-yl)butanoyl]-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is sourced from PubChem (CID 135109467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).