(8S,10R,12R)-21-cyclohexyl-10-(dimethylamino)-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid

C29H34N2O2 — CID 44571501

About (8S,10R,12R)-21-cyclohexyl-10-(dimethylamino)-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid

(8S,10R,12R)-21-cyclohexyl-10-(dimethylamino)-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid (PubChem CID 44571501) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is (8S,10R,12R)-21-cyclohexyl-10-(dimethylamino)-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid.

Molecular Properties

• Compound Name: (8S,10R,12R)-21-cyclohexyl-10-(dimethylamino)-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid
• PubChem CID: 44571501
• Molecular Formula: C29H34N2O2
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.26
• IUPAC Name: (8S,10R,12R)-21-cyclohexyl-10-(dimethylamino)-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid
• SMILES: CN(C)[C@H]1C[C@H]2Cn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccccc3[C@H]2C1
• InChI: InChI=1S/C29H34N2O2/c1-30(2)21-14-20-17-31-26-15-19(29(32)33)12-13-24(26)27(18-8-4-3-5-9-18)28(31)23-11-7-6-10-22(23)25(20)16-21/h6-7,10-13,15,18,20-21,25H,3-5,8-9,14,16-17H2,1-2H3,(H,32,33)/t20-,21-,25-/m0/s1
• InChIKey: JTGFVCQJOKTNRQ-WATLYSKOSA-N
• XLogP: 6.49
• TPSA: 45.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.60
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (8S,10R,12R)-21-cyclohexyl-10-(dimethylamino)-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid?

The IUPAC name of (8S,10R,12R)-21-cyclohexyl-10-(dimethylamino)-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid (CID 44571501) is (8S,10R,12R)-21-cyclohexyl-10-(dimethylamino)-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid.

What is the SMILES notation for (8S,10R,12R)-21-cyclohexyl-10-(dimethylamino)-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid?

The canonical SMILES for (8S,10R,12R)-21-cyclohexyl-10-(dimethylamino)-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid is CN(C)[C@H]1C[C@H]2Cn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccccc3[C@H]2C1.

What is the InChIKey of (8S,10R,12R)-21-cyclohexyl-10-(dimethylamino)-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid?

The InChIKey is JTGFVCQJOKTNRQ-WATLYSKOSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-30(2)21-14-20-17-31-26-15-19(29(32)33)12-13-24(26)27(18-8-4-3-5-9-18)28(31)23-11-7-6-10-22(23)25(20)16-21/h6-7,10-13,15,18,20-21,25H,3-5,8-9,14,16-17H2,1-2H3,(H,32,33)/t20-,21-,25-/m0/s1.

What are the key properties of (8S,10R,12R)-21-cyclohexyl-10-(dimethylamino)-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid?

(8S,10R,12R)-21-cyclohexyl-10-(dimethylamino)-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid has a molecular weight of 442.60 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,10R,12R)-21-cyclohexyl-10-(dimethylamino)-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid is sourced from PubChem (CID 44571501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).