(10S)-14-[(1-methylpyrazol-4-yl)methyl]-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione

C30H36N8O3 — CID 154570473

About (10S)-14-[(1-methylpyrazol-4-yl)methyl]-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione

(10S)-14-[(1-methylpyrazol-4-yl)methyl]-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione (PubChem CID 154570473) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is (10S)-14-[(1-methylpyrazol-4-yl)methyl]-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione.

Molecular Properties

• Compound Name: (10S)-14-[(1-methylpyrazol-4-yl)methyl]-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione
• PubChem CID: 154570473
• Molecular Formula: C30H36N8O3
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.29
• IUPAC Name: (10S)-14-[(1-methylpyrazol-4-yl)methyl]-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione
• SMILES: CC(C)[C@@H]1NC(=O)CN(Cc2cnn(C)c2)CCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21
• InChI: InChI=1S/C30H36N8O3/c1-21(2)27-29-34-28(23-8-5-4-6-9-23)35-38(29)14-15-41-25-11-7-10-24(16-25)30(40)31-12-13-37(20-26(39)33-27)19-22-17-32-36(3)18-22/h4-11,16-18,21,27H,12-15,19-20H2,1-3H3,(H,31,40)(H,33,39)/t27-/m0/s1
• InChIKey: LSHQEEMNLGLBMF-MHZLTWQESA-N
• XLogP: 2.82
• TPSA: 119.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (10S)-14-[(1-methylpyrazol-4-yl)methyl]-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione?

The IUPAC name of (10S)-14-[(1-methylpyrazol-4-yl)methyl]-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione (CID 154570473) is (10S)-14-[(1-methylpyrazol-4-yl)methyl]-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione.

What is the SMILES notation for (10S)-14-[(1-methylpyrazol-4-yl)methyl]-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione?

The canonical SMILES for (10S)-14-[(1-methylpyrazol-4-yl)methyl]-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione is CC(C)[C@@H]1NC(=O)CN(Cc2cnn(C)c2)CCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21.

What is the InChIKey of (10S)-14-[(1-methylpyrazol-4-yl)methyl]-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione?

The InChIKey is LSHQEEMNLGLBMF-MHZLTWQESA-N. The full InChI is InChI=1S/C30H36N8O3/c1-21(2)27-29-34-28(23-8-5-4-6-9-23)35-38(29)14-15-41-25-11-7-10-24(16-25)30(40)31-12-13-37(20-26(39)33-27)19-22-17-32-36(3)18-22/h4-11,16-18,21,27H,12-15,19-20H2,1-3H3,(H,31,40)(H,33,39)/t27-/m0/s1.

What are the key properties of (10S)-14-[(1-methylpyrazol-4-yl)methyl]-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione?

(10S)-14-[(1-methylpyrazol-4-yl)methyl]-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione has a molecular weight of 556.67 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-14-[(1-methylpyrazol-4-yl)methyl]-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione is sourced from PubChem (CID 154570473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).