prop-2-enyl (10R)-9-(4-ethoxyphenyl)-4-(2-methoxyethylcarbamoyl)-8-azapentacyclo[8.7.0.01,15.02,7.015,17]heptadeca-2(7),3,5-triene-16-carboxylate

C32H38N2O5 — CID 143087305

IUPACprop-2-enyl (10R)-9-(4-ethoxyphenyl)-4-(2-methoxyethylcarbamoyl)-8-azapentacyclo[8.7.0.01,15.02,7.015,17]heptadeca-2(7),3,5-triene-16-carboxylate
SMILESC=CCOC(=O)C1C2C13CCCC[C@H]1C(c4ccc(OCC)cc4)Nc4ccc(C(=O)NCCOC)cc4C213
InChIInChI=1S/C32H38N2O5/c1-4-17-39-30(36)26-28-31(26)15-7-6-8-23-27(20-9-12-22(13-10-20)38-5-2)34-25-14-11-21(19-24(25)32(23,28)31)29(35)33-16-18-37-3/h4,9-14,19,23,26-28,34H,1,5-8,15-18H2,2-3H3,(H,33,35)/t23-,26?,27?,28?,31?,32?/m0/s1
InChIKeyYKYGILFAWJWREA-OVGHDNGCSA-N
MW530.67 g/mol
LogP5.03
Rot. Bonds10

About prop-2-enyl (10R)-9-(4-ethoxyphenyl)-4-(2-methoxyethylcarbamoyl)-8-azapentacyclo[8.7.0.01,15.02,7.015,17]heptadeca-2(7),3,5-triene-16-carboxylate

prop-2-enyl (10R)-9-(4-ethoxyphenyl)-4-(2-methoxyethylcarbamoyl)-8-azapentacyclo[8.7.0.01,15.02,7.015,17]heptadeca-2(7),3,5-triene-16-carboxylate (PubChem CID 143087305) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is prop-2-enyl (10R)-9-(4-ethoxyphenyl)-4-(2-methoxyethylcarbamoyl)-8-azapentacyclo[8.7.0.01,15.02,7.015,17]heptadeca-2(7),3,5-triene-16-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (10R)-9-(4-ethoxyphenyl)-4-(2-methoxyethylcarbamoyl)-8-azapentacyclo[8.7.0.01,15.02,7.015,17]heptadeca-2(7),3,5-triene-16-carboxylate
PubChem CID143087305
Molecular FormulaC32H38N2O5
Molecular Weight530.67 g/mol
Exact Mass530.28
IUPAC Nameprop-2-enyl (10R)-9-(4-ethoxyphenyl)-4-(2-methoxyethylcarbamoyl)-8-azapentacyclo[8.7.0.01,15.02,7.015,17]heptadeca-2(7),3,5-triene-16-carboxylate
SMILESC=CCOC(=O)C1C2C13CCCC[C@H]1C(c4ccc(OCC)cc4)Nc4ccc(C(=O)NCCOC)cc4C213
InChIInChI=1S/C32H38N2O5/c1-4-17-39-30(36)26-28-31(26)15-7-6-8-23-27(20-9-12-22(13-10-20)38-5-2)34-25-14-11-21(19-24(25)32(23,28)31)29(35)33-16-18-37-3/h4,9-14,19,23,26-28,34H,1,5-8,15-18H2,2-3H3,(H,33,35)/t23-,26?,27?,28?,31?,32?/m0/s1
InChIKeyYKYGILFAWJWREA-OVGHDNGCSA-N
XLogP5.03
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (10R)-9-(4-ethoxyphenyl)-4-(2-methoxyethylcarbamoyl)-8-azapentacyclo[8.7.0.01,15.02,7.015,17]heptadeca-2(7),3,5-triene-16-carboxylate?
The IUPAC name of prop-2-enyl (10R)-9-(4-ethoxyphenyl)-4-(2-methoxyethylcarbamoyl)-8-azapentacyclo[8.7.0.01,15.02,7.015,17]heptadeca-2(7),3,5-triene-16-carboxylate (CID 143087305) is prop-2-enyl (10R)-9-(4-ethoxyphenyl)-4-(2-methoxyethylcarbamoyl)-8-azapentacyclo[8.7.0.01,15.02,7.015,17]heptadeca-2(7),3,5-triene-16-carboxylate.
What is the SMILES notation for prop-2-enyl (10R)-9-(4-ethoxyphenyl)-4-(2-methoxyethylcarbamoyl)-8-azapentacyclo[8.7.0.01,15.02,7.015,17]heptadeca-2(7),3,5-triene-16-carboxylate?
The canonical SMILES for prop-2-enyl (10R)-9-(4-ethoxyphenyl)-4-(2-methoxyethylcarbamoyl)-8-azapentacyclo[8.7.0.01,15.02,7.015,17]heptadeca-2(7),3,5-triene-16-carboxylate is C=CCOC(=O)C1C2C13CCCC[C@H]1C(c4ccc(OCC)cc4)Nc4ccc(C(=O)NCCOC)cc4C213.
What is the InChIKey of prop-2-enyl (10R)-9-(4-ethoxyphenyl)-4-(2-methoxyethylcarbamoyl)-8-azapentacyclo[8.7.0.01,15.02,7.015,17]heptadeca-2(7),3,5-triene-16-carboxylate?
The InChIKey is YKYGILFAWJWREA-OVGHDNGCSA-N. The full InChI is InChI=1S/C32H38N2O5/c1-4-17-39-30(36)26-28-31(26)15-7-6-8-23-27(20-9-12-22(13-10-20)38-5-2)34-25-14-11-21(19-24(25)32(23,28)31)29(35)33-16-18-37-3/h4,9-14,19,23,26-28,34H,1,5-8,15-18H2,2-3H3,(H,33,35)/t23-,26?,27?,28?,31?,32?/m0/s1.
What are the key properties of prop-2-enyl (10R)-9-(4-ethoxyphenyl)-4-(2-methoxyethylcarbamoyl)-8-azapentacyclo[8.7.0.01,15.02,7.015,17]heptadeca-2(7),3,5-triene-16-carboxylate?
prop-2-enyl (10R)-9-(4-ethoxyphenyl)-4-(2-methoxyethylcarbamoyl)-8-azapentacyclo[8.7.0.01,15.02,7.015,17]heptadeca-2(7),3,5-triene-16-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (10R)-9-(4-ethoxyphenyl)-4-(2-methoxyethylcarbamoyl)-8-azapentacyclo[8.7.0.01,15.02,7.015,17]heptadeca-2(7),3,5-triene-16-carboxylate is sourced from PubChem (CID 143087305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).