(14R)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-8,14-dimethyl-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

C33H40N8O4 — CID 135103335

About (14R)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-8,14-dimethyl-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)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-8,14-dimethyl-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 135103335) has the molecular formula C33H40N8O4 and a molecular weight of 612.74 g/mol. Its IUPAC name is (14R)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-8,14-dimethyl-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)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-8,14-dimethyl-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: 135103335
• Molecular Formula: C33H40N8O4
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.32
• IUPAC Name: (14R)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-8,14-dimethyl-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)Cc1c(C)nn(-c3ccccc3)c1C)CCCNC(=O)[C@@H](C)NC2=O
• InChI: InChI=1S/C33H40N8O4/c1-22-12-13-28-30(18-22)45-17-9-16-40-21-26(36-38-40)20-39(15-8-14-34-32(43)24(3)35-33(28)44)31(42)19-29-23(2)37-41(25(29)4)27-10-6-5-7-11-27/h5-7,10-13,18,21,24H,8-9,14-17,19-20H2,1-4H3,(H,34,43)(H,35,44)/t24-/m1/s1
• InChIKey: SODAXAQODZYJNY-XMMPIXPASA-N
• XLogP: 3.07
• TPSA: 136.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (14R)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-8,14-dimethyl-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)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-8,14-dimethyl-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 135103335) is (14R)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-8,14-dimethyl-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)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-8,14-dimethyl-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)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-8,14-dimethyl-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)Cc1c(C)nn(-c3ccccc3)c1C)CCCNC(=O)[C@@H](C)NC2=O.

What is the InChIKey of (14R)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-8,14-dimethyl-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 SODAXAQODZYJNY-XMMPIXPASA-N. The full InChI is InChI=1S/C33H40N8O4/c1-22-12-13-28-30(18-22)45-17-9-16-40-21-26(36-38-40)20-39(15-8-14-34-32(43)24(3)35-33(28)44)31(42)19-29-23(2)37-41(25(29)4)27-10-6-5-7-11-27/h5-7,10-13,18,21,24H,8-9,14-17,19-20H2,1-4H3,(H,34,43)(H,35,44)/t24-/m1/s1.

What are the key properties of (14R)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-8,14-dimethyl-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)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-8,14-dimethyl-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 612.74 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (14R)-20-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-8,14-dimethyl-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 135103335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).