(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)acetyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid

C31H37N3O4 — CID 44571719

About (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)acetyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid

(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)acetyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid (PubChem CID 44571719) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)acetyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid.

Molecular Properties

• Compound Name: (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)acetyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid
• PubChem CID: 44571719
• Molecular Formula: C31H37N3O4
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.28
• IUPAC Name: (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)acetyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid
• SMILES: COc1ccc2c(c1)[C@H]1[C@@H](CCN1C(=O)CN(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C31H37N3O4/c1-32(2)18-27(35)33-14-13-21-17-34-26-15-20(31(36)37)9-11-24(26)28(19-7-5-4-6-8-19)30(34)23-12-10-22(38-3)16-25(23)29(21)33/h9-12,15-16,19,21,29H,4-8,13-14,17-18H2,1-3H3,(H,36,37)/t21-,29+/m0/s1
• InChIKey: KQWWPNCEJATIFP-KCWXNJEJSA-N
• XLogP: 5.53
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)acetyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid?

The IUPAC name of (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)acetyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid (CID 44571719) is (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)acetyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid.

What is the SMILES notation for (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)acetyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid?

The canonical SMILES for (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)acetyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid is COc1ccc2c(c1)[C@H]1[C@@H](CCN1C(=O)CN(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.

What is the InChIKey of (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)acetyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid?

The InChIKey is KQWWPNCEJATIFP-KCWXNJEJSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-32(2)18-27(35)33-14-13-21-17-34-26-15-20(31(36)37)9-11-24(26)28(19-7-5-4-6-8-19)30(34)23-12-10-22(38-3)16-25(23)29(21)33/h9-12,15-16,19,21,29H,4-8,13-14,17-18H2,1-3H3,(H,36,37)/t21-,29+/m0/s1.

What are the key properties of (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)acetyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid?

(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)acetyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid has a molecular weight of 515.65 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)acetyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid is sourced from PubChem (CID 44571719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).