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

C31H38N6O7 — CID 157017564

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

methyl 6-[(12R)-22-methoxy-11,14-dioxo-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-16-carbonyl]pyridine-3-carboxylate (PubChem CID 157017564) has the molecular formula C31H38N6O7 and a molecular weight of 606.68 g/mol. Its IUPAC name is methyl 6-[(12R)-22-methoxy-11,14-dioxo-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-16-carbonyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(12R)-22-methoxy-11,14-dioxo-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-16-carbonyl]pyridine-3-carboxylate
• PubChem CID: 157017564
• Molecular Formula: C31H38N6O7
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.28
• IUPAC Name: methyl 6-[(12R)-22-methoxy-11,14-dioxo-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-16-carbonyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(C(=O)N2CCCOc3cc(ccc3OC)-c3nccn3CCCNC(=O)[C@@H](C(C)C)NC(=O)C2)nc1
• InChI: InChI=1S/C31H38N6O7/c1-20(2)27-29(39)33-11-5-13-36-15-12-32-28(36)21-8-10-24(42-3)25(17-21)44-16-6-14-37(19-26(38)35-27)30(40)23-9-7-22(18-34-23)31(41)43-4/h7-10,12,15,17-18,20,27H,5-6,11,13-14,16,19H2,1-4H3,(H,33,39)(H,35,38)/t27-/m1/s1
• InChIKey: ZWOPGEZDWCTWOT-HHHXNRCGSA-N
• XLogP: 2.31
• TPSA: 153.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 6-[(12R)-22-methoxy-11,14-dioxo-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-16-carbonyl]pyridine-3-carboxylate (CID 157017564) is methyl 6-[(12R)-22-methoxy-11,14-dioxo-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-16-carbonyl]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 6-[(12R)-22-methoxy-11,14-dioxo-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-16-carbonyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)N2CCCOc3cc(ccc3OC)-c3nccn3CCCNC(=O)[C@@H](C(C)C)NC(=O)C2)nc1.

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

The InChIKey is ZWOPGEZDWCTWOT-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H38N6O7/c1-20(2)27-29(39)33-11-5-13-36-15-12-32-28(36)21-8-10-24(42-3)25(17-21)44-16-6-14-37(19-26(38)35-27)30(40)23-9-7-22(18-34-23)31(41)43-4/h7-10,12,15,17-18,20,27H,5-6,11,13-14,16,19H2,1-4H3,(H,33,39)(H,35,38)/t27-/m1/s1.

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

methyl 6-[(12R)-22-methoxy-11,14-dioxo-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-16-carbonyl]pyridine-3-carboxylate has a molecular weight of 606.68 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(12R)-22-methoxy-11,14-dioxo-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-16-carbonyl]pyridine-3-carboxylate is sourced from PubChem (CID 157017564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).