butyl 18-methoxy-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene-11-carboxylate

C27H25NO3 — CID 175076655

IUPACbutyl 18-methoxy-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene-11-carboxylate
SMILESCCCCOC(=O)c1cc2c3cccc(OC)c3ccc2c2c3ccccc3n(C)c12
InChIInChI=1S/C27H25NO3/c1-4-5-15-31-27(29)22-16-21-17-10-8-12-24(30-3)18(17)13-14-19(21)25-20-9-6-7-11-23(20)28(2)26(22)25/h6-14,16H,4-5,15H2,1-3H3
InChIKeyAUPCDWOEHPEHHY-UHFFFAOYSA-N
MW411.50 g/mol
LogP6.60
Rot. Bonds5

About butyl 18-methoxy-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene-11-carboxylate

butyl 18-methoxy-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene-11-carboxylate (PubChem CID 175076655) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is butyl 18-methoxy-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene-11-carboxylate.

Molecular Properties

Compound Namebutyl 18-methoxy-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene-11-carboxylate
PubChem CID175076655
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Namebutyl 18-methoxy-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene-11-carboxylate
SMILESCCCCOC(=O)c1cc2c3cccc(OC)c3ccc2c2c3ccccc3n(C)c12
InChIInChI=1S/C27H25NO3/c1-4-5-15-31-27(29)22-16-21-17-10-8-12-24(30-3)18(17)13-14-19(21)25-20-9-6-7-11-23(20)28(2)26(22)25/h6-14,16H,4-5,15H2,1-3H3
InChIKeyAUPCDWOEHPEHHY-UHFFFAOYSA-N
XLogP6.60
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze butyl 18-methoxy-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene-11-carboxylate with MolForge

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Related Compounds

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CID 132598721
dibutyl benzene-1,2-dicarboxylate;2-(2-hydroxyethoxy)ethanol
CID 21326814
dibutyl 4-amino-5-[2-(2-aminophenoxy)ethoxy]benzene-1,2-dicarboxylate
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sodium;dibutyl benzene-1,2-dicarboxylate;hydride
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triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate
CID 101016396

Frequently Asked Questions

What is the IUPAC name of butyl 18-methoxy-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene-11-carboxylate?
The IUPAC name of butyl 18-methoxy-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene-11-carboxylate (CID 175076655) is butyl 18-methoxy-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene-11-carboxylate.
What is the SMILES notation for butyl 18-methoxy-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene-11-carboxylate?
The canonical SMILES for butyl 18-methoxy-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene-11-carboxylate is CCCCOC(=O)c1cc2c3cccc(OC)c3ccc2c2c3ccccc3n(C)c12.
What is the InChIKey of butyl 18-methoxy-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene-11-carboxylate?
The InChIKey is AUPCDWOEHPEHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-4-5-15-31-27(29)22-16-21-17-10-8-12-24(30-3)18(17)13-14-19(21)25-20-9-6-7-11-23(20)28(2)26(22)25/h6-14,16H,4-5,15H2,1-3H3.
What are the key properties of butyl 18-methoxy-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene-11-carboxylate?
butyl 18-methoxy-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene-11-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 18-methoxy-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene-11-carboxylate is sourced from PubChem (CID 175076655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).