(12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione

C29H36N6O5 — CID 157017326

About (12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione

(12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione (PubChem CID 157017326) has the molecular formula C29H36N6O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is (12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione.

Molecular Properties

• Compound Name: (12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
• PubChem CID: 157017326
• Molecular Formula: C29H36N6O5
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.27
• IUPAC Name: (12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
• SMILES: COc1ccc2cc1OCCCN(C(=O)c1ccccn1)CC(=O)N[C@H](C(C)C)C(=O)NCCCn1ccnc1-2
• InChI: InChI=1S/C29H36N6O5/c1-20(2)26-28(37)32-12-6-14-34-16-13-31-27(34)21-9-10-23(39-3)24(18-21)40-17-7-15-35(19-25(36)33-26)29(38)22-8-4-5-11-30-22/h4-5,8-11,13,16,18,20,26H,6-7,12,14-15,17,19H2,1-3H3,(H,32,37)(H,33,36)/t26-/m1/s1
• InChIKey: WMYSZWQUPYFUPL-AREMUKBSSA-N
• XLogP: 2.53
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?

The IUPAC name of (12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione (CID 157017326) is (12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione.

What is the SMILES notation for (12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?

The canonical SMILES for (12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione is COc1ccc2cc1OCCCN(C(=O)c1ccccn1)CC(=O)N[C@H](C(C)C)C(=O)NCCCn1ccnc1-2.

What is the InChIKey of (12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?

The InChIKey is WMYSZWQUPYFUPL-AREMUKBSSA-N. The full InChI is InChI=1S/C29H36N6O5/c1-20(2)26-28(37)32-12-6-14-34-16-13-31-27(34)21-9-10-23(39-3)24(18-21)40-17-7-15-35(19-25(36)33-26)29(38)22-8-4-5-11-30-22/h4-5,8-11,13,16,18,20,26H,6-7,12,14-15,17,19H2,1-3H3,(H,32,37)(H,33,36)/t26-/m1/s1.

What are the key properties of (12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?

(12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione has a molecular weight of 548.64 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione is sourced from PubChem (CID 157017326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).