ethyl (E)-3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)prop-2-enoate

C19H18N4O3 — CID 6474549

IUPACethyl (E)-3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccnc2c1NC(=O)c1cccnc1N2C1CC1
InChIInChI=1S/C19H18N4O3/c1-2-26-15(24)8-5-12-9-11-21-18-16(12)22-19(25)14-4-3-10-20-17(14)23(18)13-6-7-13/h3-5,8-11,13H,2,6-7H2,1H3,(H,22,25)/b8-5+
InChIKeyKERJMCSPJPMIQJ-VMPITWQZSA-N
MW350.38 g/mol
LogP2.92
Rot. Bonds4

About ethyl (E)-3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)prop-2-enoate

ethyl (E)-3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)prop-2-enoate (PubChem CID 6474549) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is ethyl (E)-3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)prop-2-enoate
PubChem CID6474549
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Nameethyl (E)-3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccnc2c1NC(=O)c1cccnc1N2C1CC1
InChIInChI=1S/C19H18N4O3/c1-2-26-15(24)8-5-12-9-11-21-18-16(12)22-19(25)14-4-3-10-20-17(14)23(18)13-6-7-13/h3-5,8-11,13H,2,6-7H2,1H3,(H,22,25)/b8-5+
InChIKeyKERJMCSPJPMIQJ-VMPITWQZSA-N
XLogP2.92
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-6-carbaldehyde
CID 10780123
2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;pentanedioic acid
CID 139196291
2-cyclopropyl-7-(methylsulfinylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 10758668
1-cyclopropyl-2-methyl-3-[(2Z,4E)-5-methylhepta-2,4-dien-2-yl]-4H-pyrido[2,3-e][1,4]diazepin-5-one
CID 142824465
2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;N'-hydroxy-N-phenyloctanediamide
CID 165413748
2-cyclopropyl-2,4,10,19-tetrazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3(8),4,6,12,14,16,18-octaen-9-one
CID 10804312
2-cyclohexyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
CID 67910035
ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051602
2-cyclopropyl-12-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 118985221
7-methyl-2-(1,2,2,3,3-pentadeuteriocyclopropyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 45040009
13-bromo-2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 10712517
ethyl 3-(3-chloro-2-pyridinyl)prop-2-enoate
CID 58678578

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)prop-2-enoate (CID 6474549) is ethyl (E)-3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)prop-2-enoate is CCOC(=O)/C=C/c1ccnc2c1NC(=O)c1cccnc1N2C1CC1.
What is the InChIKey of ethyl (E)-3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)prop-2-enoate?
The InChIKey is KERJMCSPJPMIQJ-VMPITWQZSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-2-26-15(24)8-5-12-9-11-21-18-16(12)22-19(25)14-4-3-10-20-17(14)23(18)13-6-7-13/h3-5,8-11,13H,2,6-7H2,1H3,(H,22,25)/b8-5+.
What are the key properties of ethyl (E)-3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)prop-2-enoate?
ethyl (E)-3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)prop-2-enoate has a molecular weight of 350.38 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)prop-2-enoate is sourced from PubChem (CID 6474549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).