3-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide;3-chloro-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzoic acid;3-(2-methylpiperidin-1-yl)propan-1-amine

C66H80Cl2N8O5 — CID 158100207

About 3-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide;3-chloro-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzoic acid;3-(2-methylpiperidin-1-yl)propan-1-amine

3-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide;3-chloro-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzoic acid;3-(2-methylpiperidin-1-yl)propan-1-amine (PubChem CID 158100207) has the molecular formula C66H80Cl2N8O5 and a molecular weight of 1136.32 g/mol. Its IUPAC name is 3-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide;3-chloro-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzoic acid;3-(2-methylpiperidin-1-yl)propan-1-amine.

Molecular Properties

• Compound Name: 3-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide;3-chloro-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzoic acid;3-(2-methylpiperidin-1-yl)propan-1-amine
• PubChem CID: 158100207
• Molecular Formula: C66H80Cl2N8O5
• Molecular Weight: 1136.32 g/mol
• Exact Mass: 1134.56
• IUPAC Name: 3-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide;3-chloro-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzoic acid;3-(2-methylpiperidin-1-yl)propan-1-amine
• SMILES: CC1CCCCN1CCCN.CC1CCCCN1CCCNC(=O)c1ccc(CNC(=O)NC2c3ccccc3CCc3ccccc32)c(Cl)c1.O=C(NCc1ccc(C(=O)O)cc1Cl)NC1c2ccccc2CCc2ccccc21
• InChI: InChI=1S/C33H39ClN4O2.C24H21ClN2O3.C9H20N2/c1-23-9-6-7-19-38(23)20-8-18-35-32(39)26-16-17-27(30(34)21-26)22-36-33(40)37-31-28-12-4-2-10-24(28)14-15-25-11-3-5-13-29(25)31;25-21-13-17(23(28)29)11-12-18(21)14-26-24(30)27-22-19-7-3-1-5-15(19)9-10-16-6-2-4-8-20(16)22;1-9-5-2-3-7-11(9)8-4-6-10/h2-5,10-13,16-17,21,23,31H,6-9,14-15,18-20,22H2,1H3,(H,35,39)(H2,36,37,40);1-8,11-13,22H,9-10,14H2,(H,28,29)(H2,26,27,30);9H,2-8,10H2,1H3
• InChIKey: FPDXCDAUIJGNGQ-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 181.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.32
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide;3-chloro-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzoic acid;3-(2-methylpiperidin-1-yl)propan-1-amine?

The IUPAC name of 3-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide;3-chloro-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzoic acid;3-(2-methylpiperidin-1-yl)propan-1-amine (CID 158100207) is 3-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide;3-chloro-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzoic acid;3-(2-methylpiperidin-1-yl)propan-1-amine.

What is the SMILES notation for 3-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide;3-chloro-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzoic acid;3-(2-methylpiperidin-1-yl)propan-1-amine?

The canonical SMILES for 3-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide;3-chloro-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzoic acid;3-(2-methylpiperidin-1-yl)propan-1-amine is CC1CCCCN1CCCN.CC1CCCCN1CCCNC(=O)c1ccc(CNC(=O)NC2c3ccccc3CCc3ccccc32)c(Cl)c1.O=C(NCc1ccc(C(=O)O)cc1Cl)NC1c2ccccc2CCc2ccccc21.

What is the InChIKey of 3-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide;3-chloro-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzoic acid;3-(2-methylpiperidin-1-yl)propan-1-amine?

The InChIKey is FPDXCDAUIJGNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN4O2.C24H21ClN2O3.C9H20N2/c1-23-9-6-7-19-38(23)20-8-18-35-32(39)26-16-17-27(30(34)21-26)22-36-33(40)37-31-28-12-4-2-10-24(28)14-15-25-11-3-5-13-29(25)31;25-21-13-17(23(28)29)11-12-18(21)14-26-24(30)27-22-19-7-3-1-5-15(19)9-10-16-6-2-4-8-20(16)22;1-9-5-2-3-7-11(9)8-4-6-10/h2-5,10-13,16-17,21,23,31H,6-9,14-15,18-20,22H2,1H3,(H,35,39)(H2,36,37,40);1-8,11-13,22H,9-10,14H2,(H,28,29)(H2,26,27,30);9H,2-8,10H2,1H3.

What are the key properties of 3-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide;3-chloro-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzoic acid;3-(2-methylpiperidin-1-yl)propan-1-amine?

3-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide;3-chloro-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzoic acid;3-(2-methylpiperidin-1-yl)propan-1-amine has a molecular weight of 1136.32 g/mol, XLogP of 11.96, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzamide;3-chloro-4-[(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoylamino)methyl]benzoic acid;3-(2-methylpiperidin-1-yl)propan-1-amine is sourced from PubChem (CID 158100207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).