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

C16H14N4O2 — CID 10780123

IUPAC2-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
SMILESCc1c(C=O)cnc2c1NC(=O)c1cccnc1N2C1CC1
InChIInChI=1S/C16H14N4O2/c1-9-10(8-21)7-18-15-13(9)19-16(22)12-3-2-6-17-14(12)20(15)11-4-5-11/h2-3,6-8,11H,4-5H2,1H3,(H,19,22)
InChIKeyWBFPHWLLYPXRTG-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.46
Rot. Bonds2

About 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

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 (PubChem CID 10780123) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID10780123
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name2-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
SMILESCc1c(C=O)cnc2c1NC(=O)c1cccnc1N2C1CC1
InChIInChI=1S/C16H14N4O2/c1-9-10(8-21)7-18-15-13(9)19-16(22)12-3-2-6-17-14(12)20(15)11-4-5-11/h2-3,6-8,11H,4-5H2,1H3,(H,19,22)
InChIKeyWBFPHWLLYPXRTG-UHFFFAOYSA-N
XLogP2.46
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-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
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
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
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
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-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
2-cyclopropyl-9-methyl-5-pyrrolidin-1-yl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
CID 23206965
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;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135508756

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C=O)cnc2c1NC(=O)c1cccnc1N2C1CC1.
What is the InChIKey of 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?
The InChIKey is WBFPHWLLYPXRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-9-10(8-21)7-18-15-13(9)19-16(22)12-3-2-6-17-14(12)20(15)11-4-5-11/h2-3,6-8,11H,4-5H2,1H3,(H,19,22).
What are the key properties of 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?
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 has a molecular weight of 294.31 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10780123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).