ethyl (4E)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,3-dihydropyridine-1-carboxylate

C22H21ClN2O2 — CID 139024791

IUPACethyl (4E)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,3-dihydropyridine-1-carboxylate
SMILESCCOC(=O)N1C=C/C(=C2\c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C22H21ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-9,11-12,14H,2,5-6,10,13H2,1H3/b20-15-
InChIKeyGCIJBZHHGMJGRQ-HKWRFOASSA-N
MW380.88 g/mol
LogP5.01
Rot. Bonds1

About ethyl (4E)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,3-dihydropyridine-1-carboxylate

ethyl (4E)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,3-dihydropyridine-1-carboxylate (PubChem CID 139024791) has the molecular formula C22H21ClN2O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is ethyl (4E)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (4E)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,3-dihydropyridine-1-carboxylate
PubChem CID139024791
Molecular FormulaC22H21ClN2O2
Molecular Weight380.88 g/mol
Exact Mass380.13
IUPAC Nameethyl (4E)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,3-dihydropyridine-1-carboxylate
SMILESCCOC(=O)N1C=C/C(=C2\c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C22H21ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-9,11-12,14H,2,5-6,10,13H2,1H3/b20-15-
InChIKeyGCIJBZHHGMJGRQ-HKWRFOASSA-N
XLogP5.01
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.88
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (4E)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,3-dihydropyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of ethyl (4E)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,3-dihydropyridine-1-carboxylate (CID 139024791) is ethyl (4E)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for ethyl (4E)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for ethyl (4E)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,3-dihydropyridine-1-carboxylate is CCOC(=O)N1C=C/C(=C2\c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of ethyl (4E)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,3-dihydropyridine-1-carboxylate?
The InChIKey is GCIJBZHHGMJGRQ-HKWRFOASSA-N. The full InChI is InChI=1S/C22H21ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-9,11-12,14H,2,5-6,10,13H2,1H3/b20-15-.
What are the key properties of ethyl (4E)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,3-dihydropyridine-1-carboxylate?
ethyl (4E)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,3-dihydropyridine-1-carboxylate has a molecular weight of 380.88 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 139024791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).