4-[[(11R)-20-methoxy-10,13-dioxo-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C29H37N7O4 — CID 135097566

About 4-[[(11R)-20-methoxy-10,13-dioxo-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[(11R)-20-methoxy-10,13-dioxo-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 135097566) has the molecular formula C29H37N7O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is 4-[[(11R)-20-methoxy-10,13-dioxo-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[(11R)-20-methoxy-10,13-dioxo-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
• PubChem CID: 135097566
• Molecular Formula: C29H37N7O4
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.29
• IUPAC Name: 4-[[(11R)-20-methoxy-10,13-dioxo-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
• SMILES: COc1ccc2cc1OCCN(Cc1cc(C#N)n(C)c1C)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2
• InChI: InChI=1S/C29H37N7O4/c1-19(2)27-29(38)32-9-11-36-10-8-31-28(36)21-6-7-24(39-5)25(15-21)40-13-12-35(18-26(37)33-27)17-22-14-23(16-30)34(4)20(22)3/h6-8,10,14-15,19,27H,9,11-13,17-18H2,1-5H3,(H,32,38)(H,33,37)/t27-/m1/s1
• InChIKey: BBKNXRQVTMPMBQ-HHHXNRCGSA-N
• XLogP: 2.23
• TPSA: 126.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[(11R)-20-methoxy-10,13-dioxo-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?

The IUPAC name of 4-[[(11R)-20-methoxy-10,13-dioxo-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 135097566) is 4-[[(11R)-20-methoxy-10,13-dioxo-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

What is the SMILES notation for 4-[[(11R)-20-methoxy-10,13-dioxo-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?

The canonical SMILES for 4-[[(11R)-20-methoxy-10,13-dioxo-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile is COc1ccc2cc1OCCN(Cc1cc(C#N)n(C)c1C)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2.

What is the InChIKey of 4-[[(11R)-20-methoxy-10,13-dioxo-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?

The InChIKey is BBKNXRQVTMPMBQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H37N7O4/c1-19(2)27-29(38)32-9-11-36-10-8-31-28(36)21-6-7-24(39-5)25(15-21)40-13-12-35(18-26(37)33-27)17-22-14-23(16-30)34(4)20(22)3/h6-8,10,14-15,19,27H,9,11-13,17-18H2,1-5H3,(H,32,38)(H,33,37)/t27-/m1/s1.

What are the key properties of 4-[[(11R)-20-methoxy-10,13-dioxo-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?

4-[[(11R)-20-methoxy-10,13-dioxo-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 547.66 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(11R)-20-methoxy-10,13-dioxo-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 135097566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).