(1R,13R)-15-(4-azidobutyl)-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine

C20H22ClN5 — CID 71527362

About (1R,13R)-15-(4-azidobutyl)-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine

(1R,13R)-15-(4-azidobutyl)-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine (PubChem CID 71527362) has the molecular formula C20H22ClN5 and a molecular weight of 367.88 g/mol. Its IUPAC name is (1R,13R)-15-(4-azidobutyl)-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine.

Molecular Properties

• Compound Name: (1R,13R)-15-(4-azidobutyl)-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
• PubChem CID: 71527362
• Molecular Formula: C20H22ClN5
• Molecular Weight: 367.88 g/mol
• Exact Mass: 367.16
• IUPAC Name: (1R,13R)-15-(4-azidobutyl)-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
• SMILES: [N-]=[N+]=NCCCCC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2
• InChI: InChI=1S/C20H22ClN5/c21-15-4-5-16-17(11-15)25-18-10-13-7-12(3-1-2-6-24-26-23)8-14(9-13)19(18)20(16)22/h4-5,7,11,13-14H,1-3,6,8-10H2,(H2,22,25)/t13-,14+/m1/s1
• InChIKey: GHTYUTSIEHIOGH-KGLIPLIRSA-N
• XLogP: 5.93
• TPSA: 87.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	367.88
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,13R)-15-(4-azidobutyl)-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?

The IUPAC name of (1R,13R)-15-(4-azidobutyl)-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine (CID 71527362) is (1R,13R)-15-(4-azidobutyl)-7-chloro-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 (1R,13R)-15-(4-azidobutyl)-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?

The canonical SMILES for (1R,13R)-15-(4-azidobutyl)-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine is [N-]=[N+]=NCCCCC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2.

What is the InChIKey of (1R,13R)-15-(4-azidobutyl)-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?

The InChIKey is GHTYUTSIEHIOGH-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H22ClN5/c21-15-4-5-16-17(11-15)25-18-10-13-7-12(3-1-2-6-24-26-23)8-14(9-13)19(18)20(16)22/h4-5,7,11,13-14H,1-3,6,8-10H2,(H2,22,25)/t13-,14+/m1/s1.

What are the key properties of (1R,13R)-15-(4-azidobutyl)-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?

(1R,13R)-15-(4-azidobutyl)-7-chloro-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 367.88 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13R)-15-(4-azidobutyl)-7-chloro-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 71527362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).