19-cyclohexyl-10-(3-hydroxyazetidin-1-yl)sulfanyl-5-methoxy-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

C29H32N2O4S — CID 143590547

About 19-cyclohexyl-10-(3-hydroxyazetidin-1-yl)sulfanyl-5-methoxy-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

19-cyclohexyl-10-(3-hydroxyazetidin-1-yl)sulfanyl-5-methoxy-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 143590547) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is 19-cyclohexyl-10-(3-hydroxyazetidin-1-yl)sulfanyl-5-methoxy-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: 19-cyclohexyl-10-(3-hydroxyazetidin-1-yl)sulfanyl-5-methoxy-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: 143590547
• Molecular Formula: C29H32N2O4S
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.21
• IUPAC Name: 19-cyclohexyl-10-(3-hydroxyazetidin-1-yl)sulfanyl-5-methoxy-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: COc1ccc2c(c1)C1CC1(SN1CC(O)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C29H32N2O4S/c1-35-20-8-10-21-23(12-20)24-13-29(24,36-30-14-19(32)15-30)16-31-25-11-18(28(33)34)7-9-22(25)26(27(21)31)17-5-3-2-4-6-17/h7-12,17,19,24,32H,2-6,13-16H2,1H3,(H,33,34)
• InChIKey: KHRILSWWLAIYJN-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 74.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-10-(3-hydroxyazetidin-1-yl)sulfanyl-5-methoxy-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 19-cyclohexyl-10-(3-hydroxyazetidin-1-yl)sulfanyl-5-methoxy-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 143590547) is 19-cyclohexyl-10-(3-hydroxyazetidin-1-yl)sulfanyl-5-methoxy-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 19-cyclohexyl-10-(3-hydroxyazetidin-1-yl)sulfanyl-5-methoxy-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 19-cyclohexyl-10-(3-hydroxyazetidin-1-yl)sulfanyl-5-methoxy-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 COc1ccc2c(c1)C1CC1(SN1CC(O)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.

What is the InChIKey of 19-cyclohexyl-10-(3-hydroxyazetidin-1-yl)sulfanyl-5-methoxy-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 KHRILSWWLAIYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-35-20-8-10-21-23(12-20)24-13-29(24,36-30-14-19(32)15-30)16-31-25-11-18(28(33)34)7-9-22(25)26(27(21)31)17-5-3-2-4-6-17/h7-12,17,19,24,32H,2-6,13-16H2,1H3,(H,33,34).

What are the key properties of 19-cyclohexyl-10-(3-hydroxyazetidin-1-yl)sulfanyl-5-methoxy-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?

19-cyclohexyl-10-(3-hydroxyazetidin-1-yl)sulfanyl-5-methoxy-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 504.65 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-10-(3-hydroxyazetidin-1-yl)sulfanyl-5-methoxy-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 143590547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).