(10S)-7-phenyl-10-propan-2-yl-14-(pyridin-3-ylmethyl)-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

C31H35N7O3 — CID 154569525

About (10S)-7-phenyl-10-propan-2-yl-14-(pyridin-3-ylmethyl)-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)-7-phenyl-10-propan-2-yl-14-(pyridin-3-ylmethyl)-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 154569525) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is (10S)-7-phenyl-10-propan-2-yl-14-(pyridin-3-ylmethyl)-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)-7-phenyl-10-propan-2-yl-14-(pyridin-3-ylmethyl)-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: 154569525
• Molecular Formula: C31H35N7O3
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.28
• IUPAC Name: (10S)-7-phenyl-10-propan-2-yl-14-(pyridin-3-ylmethyl)-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(Cc2cccnc2)CCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21
• InChI: InChI=1S/C31H35N7O3/c1-22(2)28-30-35-29(24-9-4-3-5-10-24)36-38(30)16-17-41-26-12-6-11-25(18-26)31(40)33-14-15-37(21-27(39)34-28)20-23-8-7-13-32-19-23/h3-13,18-19,22,28H,14-17,20-21H2,1-2H3,(H,33,40)(H,34,39)/t28-/m0/s1
• InChIKey: AMBLWWGUPPKCLU-NDEPHWFRSA-N
• XLogP: 3.48
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (10S)-7-phenyl-10-propan-2-yl-14-(pyridin-3-ylmethyl)-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)-7-phenyl-10-propan-2-yl-14-(pyridin-3-ylmethyl)-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 154569525) is (10S)-7-phenyl-10-propan-2-yl-14-(pyridin-3-ylmethyl)-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)-7-phenyl-10-propan-2-yl-14-(pyridin-3-ylmethyl)-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)-7-phenyl-10-propan-2-yl-14-(pyridin-3-ylmethyl)-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(Cc2cccnc2)CCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21.

What is the InChIKey of (10S)-7-phenyl-10-propan-2-yl-14-(pyridin-3-ylmethyl)-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 AMBLWWGUPPKCLU-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-22(2)28-30-35-29(24-9-4-3-5-10-24)36-38(30)16-17-41-26-12-6-11-25(18-26)31(40)33-14-15-37(21-27(39)34-28)20-23-8-7-13-32-19-23/h3-13,18-19,22,28H,14-17,20-21H2,1-2H3,(H,33,40)(H,34,39)/t28-/m0/s1.

What are the key properties of (10S)-7-phenyl-10-propan-2-yl-14-(pyridin-3-ylmethyl)-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)-7-phenyl-10-propan-2-yl-14-(pyridin-3-ylmethyl)-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 553.67 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-7-phenyl-10-propan-2-yl-14-(pyridin-3-ylmethyl)-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 154569525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).