6-[3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide

C29H31Cl2N5O3 — CID 67276308

About 6-[3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide

6-[3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide (PubChem CID 67276308) has the molecular formula C29H31Cl2N5O3 and a molecular weight of 568.51 g/mol. Its IUPAC name is 6-[3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• PubChem CID: 67276308
• Molecular Formula: C29H31Cl2N5O3
• Molecular Weight: 568.51 g/mol
• Exact Mass: 567.18
• IUPAC Name: 6-[3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• SMILES: CC(C)(Oc1ccc(Cl)cc1Cl)C(=O)NC1CC2CCC(C1)N2c1ccc(C(=O)NCc2ccncc2)cn1
• InChI: InChI=1S/C29H31Cl2N5O3/c1-29(2,39-25-7-4-20(30)13-24(25)31)28(38)35-21-14-22-5-6-23(15-21)36(22)26-8-3-19(17-33-26)27(37)34-16-18-9-11-32-12-10-18/h3-4,7-13,17,21-23H,5-6,14-16H2,1-2H3,(H,34,37)(H,35,38)
• InChIKey: ZMPQDCHPIUKUQV-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.51
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide?

The IUPAC name of 6-[3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide (CID 67276308) is 6-[3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide.

What is the SMILES notation for 6-[3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide?

The canonical SMILES for 6-[3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide is CC(C)(Oc1ccc(Cl)cc1Cl)C(=O)NC1CC2CCC(C1)N2c1ccc(C(=O)NCc2ccncc2)cn1.

What is the InChIKey of 6-[3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide?

The InChIKey is ZMPQDCHPIUKUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N5O3/c1-29(2,39-25-7-4-20(30)13-24(25)31)28(38)35-21-14-22-5-6-23(15-21)36(22)26-8-3-19(17-33-26)27(37)34-16-18-9-11-32-12-10-18/h3-4,7-13,17,21-23H,5-6,14-16H2,1-2H3,(H,34,37)(H,35,38).

What are the key properties of 6-[3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide?

6-[3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide has a molecular weight of 568.51 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 67276308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).