[(1R,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-chloro-10-oxodecanoate

C31H44ClNO3 — CID 21457950

About [(1R,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-chloro-10-oxodecanoate

[(1R,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-chloro-10-oxodecanoate (PubChem CID 21457950) has the molecular formula C31H44ClNO3 and a molecular weight of 514.15 g/mol. Its IUPAC name is [(1R,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-chloro-10-oxodecanoate.

Molecular Properties

• Compound Name: [(1R,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-chloro-10-oxodecanoate
• PubChem CID: 21457950
• Molecular Formula: C31H44ClNO3
• Molecular Weight: 514.15 g/mol
• Exact Mass: 513.30
• IUPAC Name: [(1R,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-chloro-10-oxodecanoate
• SMILES: O=C(Cl)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@H](C2)N(CC1CCC1)CC3
• InChI: InChI=1S/C31H44ClNO3/c32-29(34)13-5-3-1-2-4-6-14-30(35)36-25-16-15-24-20-28-26-12-7-8-17-31(26,27(24)21-25)18-19-33(28)22-23-10-9-11-23/h15-16,21,23,26,28H,1-14,17-20,22H2/t26-,28-,31+/m0/s1
• InChIKey: NQYISUNQEMPGAA-JJXOYXEQSA-N
• XLogP: 7.34
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.15
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-chloro-10-oxodecanoate?

The IUPAC name of [(1R,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-chloro-10-oxodecanoate (CID 21457950) is [(1R,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-chloro-10-oxodecanoate.

What is the SMILES notation for [(1R,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-chloro-10-oxodecanoate?

The canonical SMILES for [(1R,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-chloro-10-oxodecanoate is O=C(Cl)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@H](C2)N(CC1CCC1)CC3.

What is the InChIKey of [(1R,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-chloro-10-oxodecanoate?

The InChIKey is NQYISUNQEMPGAA-JJXOYXEQSA-N. The full InChI is InChI=1S/C31H44ClNO3/c32-29(34)13-5-3-1-2-4-6-14-30(35)36-25-16-15-24-20-28-26-12-7-8-17-31(26,27(24)21-25)18-19-33(28)22-23-10-9-11-23/h15-16,21,23,26,28H,1-14,17-20,22H2/t26-,28-,31+/m0/s1.

What are the key properties of [(1R,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-chloro-10-oxodecanoate?

[(1R,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-chloro-10-oxodecanoate has a molecular weight of 514.15 g/mol, XLogP of 7.34, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9S,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-chloro-10-oxodecanoate is sourced from PubChem (CID 21457950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).