N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]decane-1,10-diamine

C27H38ClN3 — CID 134153008

About N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]decane-1,10-diamine

N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]decane-1,10-diamine (PubChem CID 134153008) has the molecular formula C27H38ClN3 and a molecular weight of 440.08 g/mol. Its IUPAC name is N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]decane-1,10-diamine.

Molecular Properties

• Compound Name: N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]decane-1,10-diamine
• PubChem CID: 134153008
• Molecular Formula: C27H38ClN3
• Molecular Weight: 440.08 g/mol
• Exact Mass: 439.28
• IUPAC Name: N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]decane-1,10-diamine
• SMILES: CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCN)c3[C@H](C1)C2
• InChI: InChI=1S/C27H38ClN3/c1-19-14-20-16-21(15-19)26-25(17-20)31-24-18-22(28)10-11-23(24)27(26)30-13-9-7-5-3-2-4-6-8-12-29/h10-11,14,18,20-21H,2-9,12-13,15-17,29H2,1H3,(H,30,31)/t20-,21+/m0/s1
• InChIKey: UCARJJOJVHYGLW-LEWJYISDSA-N
• XLogP: 7.38
• TPSA: 50.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.08
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]decane-1,10-diamine?

The IUPAC name of N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]decane-1,10-diamine (CID 134153008) is N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]decane-1,10-diamine.

What is the SMILES notation for N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]decane-1,10-diamine?

The canonical SMILES for N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]decane-1,10-diamine is CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCN)c3[C@H](C1)C2.

What is the InChIKey of N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]decane-1,10-diamine?

The InChIKey is UCARJJOJVHYGLW-LEWJYISDSA-N. The full InChI is InChI=1S/C27H38ClN3/c1-19-14-20-16-21(15-19)26-25(17-20)31-24-18-22(28)10-11-23(24)27(26)30-13-9-7-5-3-2-4-6-8-12-29/h10-11,14,18,20-21H,2-9,12-13,15-17,29H2,1H3,(H,30,31)/t20-,21+/m0/s1.

What are the key properties of N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]decane-1,10-diamine?

N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]decane-1,10-diamine has a molecular weight of 440.08 g/mol, XLogP of 7.38, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl]decane-1,10-diamine is sourced from PubChem (CID 134153008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).