5-chloro-N-[2-[[(1R,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-methoxy-4-(methylamino)benzamide

C25H30Cl2N4O3 — CID 12003417

About 5-chloro-N-[2-[[(1R,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-methoxy-4-(methylamino)benzamide

5-chloro-N-[2-[[(1R,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-methoxy-4-(methylamino)benzamide (PubChem CID 12003417) has the molecular formula C25H30Cl2N4O3 and a molecular weight of 505.45 g/mol. Its IUPAC name is 5-chloro-N-[2-[[(1R,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-methoxy-4-(methylamino)benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-[[(1R,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-methoxy-4-(methylamino)benzamide
• PubChem CID: 12003417
• Molecular Formula: C25H30Cl2N4O3
• Molecular Weight: 505.45 g/mol
• Exact Mass: 504.17
• IUPAC Name: 5-chloro-N-[2-[[(1R,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-methoxy-4-(methylamino)benzamide
• SMILES: CNc1cc(OC)c(C(=O)NCC(=O)NC2C[C@H]3CC[C@H](C2)N3Cc2ccc(Cl)cc2)cc1Cl
• InChI: InChI=1S/C25H30Cl2N4O3/c1-28-22-12-23(34-2)20(11-21(22)27)25(33)29-13-24(32)30-17-9-18-7-8-19(10-17)31(18)14-15-3-5-16(26)6-4-15/h3-6,11-12,17-19,28H,7-10,13-14H2,1-2H3,(H,29,33)(H,30,32)/t18-,19-/m1/s1
• InChIKey: SLXISCXDHNKXJS-RTBURBONSA-N
• XLogP: 4.09
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[[(1R,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-methoxy-4-(methylamino)benzamide?

The IUPAC name of 5-chloro-N-[2-[[(1R,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-methoxy-4-(methylamino)benzamide (CID 12003417) is 5-chloro-N-[2-[[(1R,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-methoxy-4-(methylamino)benzamide.

What is the SMILES notation for 5-chloro-N-[2-[[(1R,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-methoxy-4-(methylamino)benzamide?

The canonical SMILES for 5-chloro-N-[2-[[(1R,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-methoxy-4-(methylamino)benzamide is CNc1cc(OC)c(C(=O)NCC(=O)NC2C[C@H]3CC[C@H](C2)N3Cc2ccc(Cl)cc2)cc1Cl.

What is the InChIKey of 5-chloro-N-[2-[[(1R,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-methoxy-4-(methylamino)benzamide?

The InChIKey is SLXISCXDHNKXJS-RTBURBONSA-N. The full InChI is InChI=1S/C25H30Cl2N4O3/c1-28-22-12-23(34-2)20(11-21(22)27)25(33)29-13-24(32)30-17-9-18-7-8-19(10-17)31(18)14-15-3-5-16(26)6-4-15/h3-6,11-12,17-19,28H,7-10,13-14H2,1-2H3,(H,29,33)(H,30,32)/t18-,19-/m1/s1.

What are the key properties of 5-chloro-N-[2-[[(1R,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-methoxy-4-(methylamino)benzamide?

5-chloro-N-[2-[[(1R,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-methoxy-4-(methylamino)benzamide has a molecular weight of 505.45 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-[[(1R,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-methoxy-4-(methylamino)benzamide is sourced from PubChem (CID 12003417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).