3-chloro-N-[3-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]benzamide

C24H27Cl2N3O2 — CID 12003231

About 3-chloro-N-[3-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]benzamide

3-chloro-N-[3-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]benzamide (PubChem CID 12003231) has the molecular formula C24H27Cl2N3O2 and a molecular weight of 460.41 g/mol. Its IUPAC name is 3-chloro-N-[3-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[3-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]benzamide
• PubChem CID: 12003231
• Molecular Formula: C24H27Cl2N3O2
• Molecular Weight: 460.41 g/mol
• Exact Mass: 459.15
• IUPAC Name: 3-chloro-N-[3-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]benzamide
• SMILES: O=C(CCNC(=O)c1cccc(Cl)c1)NC1C[C@@H]2CC[C@@H](C1)N2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C24H27Cl2N3O2/c25-18-6-4-16(5-7-18)15-29-21-8-9-22(29)14-20(13-21)28-23(30)10-11-27-24(31)17-2-1-3-19(26)12-17/h1-7,12,20-22H,8-11,13-15H2,(H,27,31)(H,28,30)/t21-,22-/m0/s1
• InChIKey: WBCJLVVIRIHLGD-VXKWHMMOSA-N
• XLogP: 4.43
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.41
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]benzamide?

The IUPAC name of 3-chloro-N-[3-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]benzamide (CID 12003231) is 3-chloro-N-[3-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]benzamide.

What is the SMILES notation for 3-chloro-N-[3-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]benzamide?

The canonical SMILES for 3-chloro-N-[3-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]benzamide is O=C(CCNC(=O)c1cccc(Cl)c1)NC1C[C@@H]2CC[C@@H](C1)N2Cc1ccc(Cl)cc1.

What is the InChIKey of 3-chloro-N-[3-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]benzamide?

The InChIKey is WBCJLVVIRIHLGD-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H27Cl2N3O2/c25-18-6-4-16(5-7-18)15-29-21-8-9-22(29)14-20(13-21)28-23(30)10-11-27-24(31)17-2-1-3-19(26)12-17/h1-7,12,20-22H,8-11,13-15H2,(H,27,31)(H,28,30)/t21-,22-/m0/s1.

What are the key properties of 3-chloro-N-[3-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]benzamide?

3-chloro-N-[3-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]benzamide has a molecular weight of 460.41 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 12003231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).