(8S,12S)-21-cyclohexyl-10-[(dimethylamino)methyl]-5-methoxy-9-methyl-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

C31H39N3O3 — CID 68706915

About (8S,12S)-21-cyclohexyl-10-[(dimethylamino)methyl]-5-methoxy-9-methyl-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

(8S,12S)-21-cyclohexyl-10-[(dimethylamino)methyl]-5-methoxy-9-methyl-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 68706915) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is (8S,12S)-21-cyclohexyl-10-[(dimethylamino)methyl]-5-methoxy-9-methyl-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: (8S,12S)-21-cyclohexyl-10-[(dimethylamino)methyl]-5-methoxy-9-methyl-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: 68706915
• Molecular Formula: C31H39N3O3
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.30
• IUPAC Name: (8S,12S)-21-cyclohexyl-10-[(dimethylamino)methyl]-5-methoxy-9-methyl-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](CC(CN(C)C)N1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C31H39N3O3/c1-32(2)18-22-14-21-17-34-27-15-20(31(35)36)10-12-25(27)28(19-8-6-5-7-9-19)30(34)24-13-11-23(37-4)16-26(24)29(21)33(22)3/h10-13,15-16,19,21-22,29H,5-9,14,17-18H2,1-4H3,(H,35,36)/t21-,22?,29-/m0/s1
• InChIKey: ZFNNIAMJLNOCJZ-KHNHWYIKSA-N
• XLogP: 6.00
• TPSA: 57.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (8S,12S)-21-cyclohexyl-10-[(dimethylamino)methyl]-5-methoxy-9-methyl-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 (8S,12S)-21-cyclohexyl-10-[(dimethylamino)methyl]-5-methoxy-9-methyl-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 68706915) is (8S,12S)-21-cyclohexyl-10-[(dimethylamino)methyl]-5-methoxy-9-methyl-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 (8S,12S)-21-cyclohexyl-10-[(dimethylamino)methyl]-5-methoxy-9-methyl-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 (8S,12S)-21-cyclohexyl-10-[(dimethylamino)methyl]-5-methoxy-9-methyl-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](CC(CN(C)C)N1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.

What is the InChIKey of (8S,12S)-21-cyclohexyl-10-[(dimethylamino)methyl]-5-methoxy-9-methyl-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 ZFNNIAMJLNOCJZ-KHNHWYIKSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-32(2)18-22-14-21-17-34-27-15-20(31(35)36)10-12-25(27)28(19-8-6-5-7-9-19)30(34)24-13-11-23(37-4)16-26(24)29(21)33(22)3/h10-13,15-16,19,21-22,29H,5-9,14,17-18H2,1-4H3,(H,35,36)/t21-,22?,29-/m0/s1.

What are the key properties of (8S,12S)-21-cyclohexyl-10-[(dimethylamino)methyl]-5-methoxy-9-methyl-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?

(8S,12S)-21-cyclohexyl-10-[(dimethylamino)methyl]-5-methoxy-9-methyl-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 501.67 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,12S)-21-cyclohexyl-10-[(dimethylamino)methyl]-5-methoxy-9-methyl-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 68706915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).