(1R,5R)-N-[5-(2-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine

C24H29ClN6O2 — CID 166781646

About (1R,5R)-N-[5-(2-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine

(1R,5R)-N-[5-(2-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine (PubChem CID 166781646) has the molecular formula C24H29ClN6O2 and a molecular weight of 468.99 g/mol. Its IUPAC name is (1R,5R)-N-[5-(2-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine.

Molecular Properties

• Compound Name: (1R,5R)-N-[5-(2-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine
• PubChem CID: 166781646
• Molecular Formula: C24H29ClN6O2
• Molecular Weight: 468.99 g/mol
• Exact Mass: 468.20
• IUPAC Name: (1R,5R)-N-[5-(2-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine
• SMILES: COc1cc(N2C[C@H]3CC[C@H](C2)C3Nc2nc(Oc3ccccc3Cl)n(C(C)C)n2)ccn1
• InChI: InChI=1S/C24H29ClN6O2/c1-15(2)31-24(33-20-7-5-4-6-19(20)25)28-23(29-31)27-22-16-8-9-17(22)14-30(13-16)18-10-11-26-21(12-18)32-3/h4-7,10-12,15-17,22H,8-9,13-14H2,1-3H3,(H,27,29)/t16-,17-/m1/s1
• InChIKey: IPDZFOZMHLKFTG-IAGOWNOFSA-N
• XLogP: 5.04
• TPSA: 77.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.99
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-N-[5-(2-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine?

The IUPAC name of (1R,5R)-N-[5-(2-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine (CID 166781646) is (1R,5R)-N-[5-(2-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine.

What is the SMILES notation for (1R,5R)-N-[5-(2-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine?

The canonical SMILES for (1R,5R)-N-[5-(2-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine is COc1cc(N2C[C@H]3CC[C@H](C2)C3Nc2nc(Oc3ccccc3Cl)n(C(C)C)n2)ccn1.

What is the InChIKey of (1R,5R)-N-[5-(2-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine?

The InChIKey is IPDZFOZMHLKFTG-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H29ClN6O2/c1-15(2)31-24(33-20-7-5-4-6-19(20)25)28-23(29-31)27-22-16-8-9-17(22)14-30(13-16)18-10-11-26-21(12-18)32-3/h4-7,10-12,15-17,22H,8-9,13-14H2,1-3H3,(H,27,29)/t16-,17-/m1/s1.

What are the key properties of (1R,5R)-N-[5-(2-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine?

(1R,5R)-N-[5-(2-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine has a molecular weight of 468.99 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R)-N-[5-(2-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine is sourced from PubChem (CID 166781646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).