ethyl 11,21-dimethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene-17-carboxylate

C25H21NO2 — CID 134946829

IUPACethyl 11,21-dimethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene-17-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c1c3cc(C)ccc3c3ccccc3c1n2C
InChIInChI=1S/C25H21NO2/c1-4-28-25(27)16-10-12-22-21(14-16)23-20-13-15(2)9-11-18(20)17-7-5-6-8-19(17)24(23)26(22)3/h5-14H,4H2,1-3H3
InChIKeyMPTCLTZWYGWWLN-UHFFFAOYSA-N
MW367.45 g/mol
LogP6.12
Rot. Bonds2

About ethyl 11,21-dimethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene-17-carboxylate

ethyl 11,21-dimethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene-17-carboxylate (PubChem CID 134946829) has the molecular formula C25H21NO2 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl 11,21-dimethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene-17-carboxylate.

Molecular Properties

Compound Nameethyl 11,21-dimethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene-17-carboxylate
PubChem CID134946829
Molecular FormulaC25H21NO2
Molecular Weight367.45 g/mol
Exact Mass367.16
IUPAC Nameethyl 11,21-dimethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene-17-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c1c3cc(C)ccc3c3ccccc3c1n2C
InChIInChI=1S/C25H21NO2/c1-4-28-25(27)16-10-12-22-21(14-16)23-20-13-15(2)9-11-18(20)17-7-5-6-8-19(17)24(23)26(22)3/h5-14H,4H2,1-3H3
InChIKeyMPTCLTZWYGWWLN-UHFFFAOYSA-N
XLogP6.12
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 11,21-dimethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 11,21-dimethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene-17-carboxylate?
The IUPAC name of ethyl 11,21-dimethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene-17-carboxylate (CID 134946829) is ethyl 11,21-dimethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene-17-carboxylate.
What is the SMILES notation for ethyl 11,21-dimethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene-17-carboxylate?
The canonical SMILES for ethyl 11,21-dimethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene-17-carboxylate is CCOC(=O)c1ccc2c(c1)c1c3cc(C)ccc3c3ccccc3c1n2C.
What is the InChIKey of ethyl 11,21-dimethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene-17-carboxylate?
The InChIKey is MPTCLTZWYGWWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2/c1-4-28-25(27)16-10-12-22-21(14-16)23-20-13-15(2)9-11-18(20)17-7-5-6-8-19(17)24(23)26(22)3/h5-14H,4H2,1-3H3.
What are the key properties of ethyl 11,21-dimethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene-17-carboxylate?
ethyl 11,21-dimethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene-17-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11,21-dimethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene-17-carboxylate is sourced from PubChem (CID 134946829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).