13-[2-ethoxy-4-[(3S)-3-ethylpyrrolidine-1-carbonyl]anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

C27H31N5O4 — CID 160903863

About 13-[2-ethoxy-4-[(3S)-3-ethylpyrrolidine-1-carbonyl]anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

13-[2-ethoxy-4-[(3S)-3-ethylpyrrolidine-1-carbonyl]anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (PubChem CID 160903863) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 13-[2-ethoxy-4-[(3S)-3-ethylpyrrolidine-1-carbonyl]anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.

Molecular Properties

• Compound Name: 13-[2-ethoxy-4-[(3S)-3-ethylpyrrolidine-1-carbonyl]anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
• PubChem CID: 160903863
• Molecular Formula: C27H31N5O4
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.24
• IUPAC Name: 13-[2-ethoxy-4-[(3S)-3-ethylpyrrolidine-1-carbonyl]anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
• SMILES: CCOc1cc(C(=O)N2CC[C@H](CC)C2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1occc1N2C
• InChI: InChI=1S/C27H31N5O4/c1-5-17-9-11-32(16-17)26(33)18-7-8-19(23(13-18)35-6-2)29-24-14-21-22(15-28-24)31(4)27(34)25-20(30(21)3)10-12-36-25/h7-8,10,12-15,17H,5-6,9,11,16H2,1-4H3,(H,28,29)/t17-/m0/s1
• InChIKey: RETRKGDEBOPKCK-KRWDZBQOSA-N
• XLogP: 5.05
• TPSA: 91.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 13-[2-ethoxy-4-[(3S)-3-ethylpyrrolidine-1-carbonyl]anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?

The IUPAC name of 13-[2-ethoxy-4-[(3S)-3-ethylpyrrolidine-1-carbonyl]anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (CID 160903863) is 13-[2-ethoxy-4-[(3S)-3-ethylpyrrolidine-1-carbonyl]anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.

What is the SMILES notation for 13-[2-ethoxy-4-[(3S)-3-ethylpyrrolidine-1-carbonyl]anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?

The canonical SMILES for 13-[2-ethoxy-4-[(3S)-3-ethylpyrrolidine-1-carbonyl]anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is CCOc1cc(C(=O)N2CC[C@H](CC)C2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1occc1N2C.

What is the InChIKey of 13-[2-ethoxy-4-[(3S)-3-ethylpyrrolidine-1-carbonyl]anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?

The InChIKey is RETRKGDEBOPKCK-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-5-17-9-11-32(16-17)26(33)18-7-8-19(23(13-18)35-6-2)29-24-14-21-22(15-28-24)31(4)27(34)25-20(30(21)3)10-12-36-25/h7-8,10,12-15,17H,5-6,9,11,16H2,1-4H3,(H,28,29)/t17-/m0/s1.

What are the key properties of 13-[2-ethoxy-4-[(3S)-3-ethylpyrrolidine-1-carbonyl]anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?

13-[2-ethoxy-4-[(3S)-3-ethylpyrrolidine-1-carbonyl]anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one has a molecular weight of 489.58 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[2-ethoxy-4-[(3S)-3-ethylpyrrolidine-1-carbonyl]anilino]-2,9-dimethyl-6-oxa-2,9,12-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is sourced from PubChem (CID 160903863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).