5-butyl-7-ethyl-10-(2-ethylphenyl)-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaene;ethane

C40H57NO — CID 170621486

About 5-butyl-7-ethyl-10-(2-ethylphenyl)-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaene;ethane

5-butyl-7-ethyl-10-(2-ethylphenyl)-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaene;ethane (PubChem CID 170621486) has the molecular formula C40H57NO and a molecular weight of 567.90 g/mol. Its IUPAC name is 5-butyl-7-ethyl-10-(2-ethylphenyl)-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaene;ethane.

Molecular Properties

• Compound Name: 5-butyl-7-ethyl-10-(2-ethylphenyl)-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaene;ethane
• PubChem CID: 170621486
• Molecular Formula: C40H57NO
• Molecular Weight: 567.90 g/mol
• Exact Mass: 567.44
• IUPAC Name: 5-butyl-7-ethyl-10-(2-ethylphenyl)-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaene;ethane
• SMILES: C=c1c(CC)cc2c(c1CCCC)Oc1c(cc3c4c1CCCN4CCC3)C=2c1ccccc1CC.CC.CC.CC
• InChI: InChI=1S/C34H39NO.3C2H6/c1-5-8-15-26-22(4)24(7-3)20-29-31(27-16-10-9-13-23(27)6-2)30-21-25-14-11-18-35-19-12-17-28(32(25)35)34(30)36-33(26)29;3*1-2/h9-10,13,16,20-21H,4-8,11-12,14-15,17-19H2,1-3H3;3*1-2H3
• InChIKey: DDGXZQCSPUPNLI-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.90
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-butyl-7-ethyl-10-(2-ethylphenyl)-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaene;ethane?

The IUPAC name of 5-butyl-7-ethyl-10-(2-ethylphenyl)-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaene;ethane (CID 170621486) is 5-butyl-7-ethyl-10-(2-ethylphenyl)-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaene;ethane.

What is the SMILES notation for 5-butyl-7-ethyl-10-(2-ethylphenyl)-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaene;ethane?

The canonical SMILES for 5-butyl-7-ethyl-10-(2-ethylphenyl)-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaene;ethane is C=c1c(CC)cc2c(c1CCCC)Oc1c(cc3c4c1CCCN4CCC3)C=2c1ccccc1CC.CC.CC.CC.

What is the InChIKey of 5-butyl-7-ethyl-10-(2-ethylphenyl)-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaene;ethane?

The InChIKey is DDGXZQCSPUPNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO.3C2H6/c1-5-8-15-26-22(4)24(7-3)20-29-31(27-16-10-9-13-23(27)6-2)30-21-25-14-11-18-35-19-12-17-28(32(25)35)34(30)36-33(26)29;3*1-2/h9-10,13,16,20-21H,4-8,11-12,14-15,17-19H2,1-3H3;3*1-2H3.

What are the key properties of 5-butyl-7-ethyl-10-(2-ethylphenyl)-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaene;ethane?

5-butyl-7-ethyl-10-(2-ethylphenyl)-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaene;ethane has a molecular weight of 567.90 g/mol, XLogP of 9.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-7-ethyl-10-(2-ethylphenyl)-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaene;ethane is sourced from PubChem (CID 170621486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).