ethyl (1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylate

C30H25NO3 — CID 53301234

IUPACethyl (1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc4ccccc4cc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12
InChIInChI=1S/C30H25NO3/c1-2-34-29(33)30-18-23-16-21-12-6-7-13-22(21)17-25(23)27(30)31(19-20-10-4-3-5-11-20)28(32)24-14-8-9-15-26(24)30/h3-17,27H,2,18-19H2,1H3/t27-,30+/m1/s1
InChIKeyKCQCOTHCEMQMDT-OFSOJUDTSA-N
MW447.53 g/mol
LogP5.59
Rot. Bonds4

About ethyl (1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylate

ethyl (1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylate (PubChem CID 53301234) has the molecular formula C30H25NO3 and a molecular weight of 447.53 g/mol. Its IUPAC name is ethyl (1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylate.

Molecular Properties

Compound Nameethyl (1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylate
PubChem CID53301234
Molecular FormulaC30H25NO3
Molecular Weight447.53 g/mol
Exact Mass447.18
IUPAC Nameethyl (1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc4ccccc4cc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12
InChIInChI=1S/C30H25NO3/c1-2-34-29(33)30-18-23-16-21-12-6-7-13-22(21)17-25(23)27(30)31(19-20-10-4-3-5-11-20)28(32)24-14-8-9-15-26(24)30/h3-17,27H,2,18-19H2,1H3/t27-,30+/m1/s1
InChIKeyKCQCOTHCEMQMDT-OFSOJUDTSA-N
XLogP5.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylate?
The IUPAC name of ethyl (1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylate (CID 53301234) is ethyl (1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylate.
What is the SMILES notation for ethyl (1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylate?
The canonical SMILES for ethyl (1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylate is CCOC(=O)[C@]12Cc3cc4ccccc4cc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12.
What is the InChIKey of ethyl (1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylate?
The InChIKey is KCQCOTHCEMQMDT-OFSOJUDTSA-N. The full InChI is InChI=1S/C30H25NO3/c1-2-34-29(33)30-18-23-16-21-12-6-7-13-22(21)17-25(23)27(30)31(19-20-10-4-3-5-11-20)28(32)24-14-8-9-15-26(24)30/h3-17,27H,2,18-19H2,1H3/t27-,30+/m1/s1.
What are the key properties of ethyl (1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylate?
ethyl (1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylate is sourced from PubChem (CID 53301234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).