(8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

C34H39N3O4 — CID 25018829

About (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

(8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 25018829) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

• Compound Name: (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
• PubChem CID: 25018829
• Molecular Formula: C34H39N3O4
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.29
• IUPAC Name: (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
• SMILES: COc1cccc2c1[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C34H39N3O4/c1-35-17-22-12-13-23(18-35)37(22)33(40)34-16-26(34)30-25(9-6-10-28(30)41-2)31-29(20-7-4-3-5-8-20)24-14-11-21(32(38)39)15-27(24)36(31)19-34/h6,9-11,14-15,20,22-23,26H,3-5,7-8,12-13,16-19H2,1-2H3,(H,38,39)/t22?,23?,26-,34-/m0/s1
• InChIKey: BBCNVNRRRWFEKW-KIPMSJPPSA-N
• XLogP: 5.86
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

The IUPAC name of (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (CID 25018829) is (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.

What is the SMILES notation for (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

The canonical SMILES for (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is COc1cccc2c1[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.

What is the InChIKey of (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

The InChIKey is BBCNVNRRRWFEKW-KIPMSJPPSA-N. The full InChI is InChI=1S/C34H39N3O4/c1-35-17-22-12-13-23(18-35)37(22)33(40)34-16-26(34)30-25(9-6-10-28(30)41-2)31-29(20-7-4-3-5-8-20)24-14-11-21(32(38)39)15-27(24)36(31)19-34/h6,9-11,14-15,20,22-23,26H,3-5,7-8,12-13,16-19H2,1-2H3,(H,38,39)/t22?,23?,26-,34-/m0/s1.

What are the key properties of (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

(8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 553.70 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 25018829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).