7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine

C38H48ClN3O2 — CID 53253001

About 7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine

7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine (PubChem CID 53253001) has the molecular formula C38H48ClN3O2 and a molecular weight of 614.27 g/mol. Its IUPAC name is 7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine.

Molecular Properties

• Compound Name: 7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
• PubChem CID: 53253001
• Molecular Formula: C38H48ClN3O2
• Molecular Weight: 614.27 g/mol
• Exact Mass: 613.34
• IUPAC Name: 7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
• SMILES: CCC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCN4CCC(CC5Cc6cc(OC)c(OC)cc6C5)CC4)c3C(C1)C2
• InChI: InChI=1S/C38H48ClN3O2/c1-4-24-14-27-19-30(16-24)37-34(20-27)41-33-23-31(39)6-7-32(33)38(37)40-10-5-11-42-12-8-25(9-13-42)15-26-17-28-21-35(43-2)36(44-3)22-29(28)18-26/h6-7,14,21-23,25-27,30H,4-5,8-13,15-20H2,1-3H3,(H,40,41)
• InChIKey: NEQISCFVRYUHIP-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 46.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.27
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?

The IUPAC name of 7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine (CID 53253001) is 7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine.

What is the SMILES notation for 7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?

The canonical SMILES for 7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine is CCC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCN4CCC(CC5Cc6cc(OC)c(OC)cc6C5)CC4)c3C(C1)C2.

What is the InChIKey of 7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?

The InChIKey is NEQISCFVRYUHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48ClN3O2/c1-4-24-14-27-19-30(16-24)37-34(20-27)41-33-23-31(39)6-7-32(33)38(37)40-10-5-11-42-12-8-25(9-13-42)15-26-17-28-21-35(43-2)36(44-3)22-29(28)18-26/h6-7,14,21-23,25-27,30H,4-5,8-13,15-20H2,1-3H3,(H,40,41).

What are the key properties of 7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?

7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine has a molecular weight of 614.27 g/mol, XLogP of 8.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine is sourced from PubChem (CID 53253001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).