ethane;methanol;5-methyl-3,5,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraene-15-carbaldehyde

C21H39N5O2 — CID 155731967

IUPACethane;methanol;5-methyl-3,5,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraene-15-carbaldehyde
SMILESCC.CC.CC.CO.Cn1cnc2c1CCCn1nc3c(c1-2)CN(C=O)CC3
InChIInChI=1S/C14H17N5O.3C2H6.CH4O/c1-17-8-15-13-12(17)3-2-5-19-14(13)10-7-18(9-20)6-4-11(10)16-19;4*1-2/h8-9H,2-7H2,1H3;3*1-2H3;2H,1H3
InChIKeyMKSLOBORBOQVJJ-UHFFFAOYSA-N
MW393.58 g/mol
LogP3.43
Rot. Bonds1

About ethane;methanol;5-methyl-3,5,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraene-15-carbaldehyde

ethane;methanol;5-methyl-3,5,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraene-15-carbaldehyde (PubChem CID 155731967) has the molecular formula C21H39N5O2 and a molecular weight of 393.58 g/mol. Its IUPAC name is ethane;methanol;5-methyl-3,5,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraene-15-carbaldehyde.

Molecular Properties

Compound Nameethane;methanol;5-methyl-3,5,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraene-15-carbaldehyde
PubChem CID155731967
Molecular FormulaC21H39N5O2
Molecular Weight393.58 g/mol
Exact Mass393.31
IUPAC Nameethane;methanol;5-methyl-3,5,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraene-15-carbaldehyde
SMILESCC.CC.CC.CO.Cn1cnc2c1CCCn1nc3c(c1-2)CN(C=O)CC3
InChIInChI=1S/C14H17N5O.3C2H6.CH4O/c1-17-8-15-13-12(17)3-2-5-19-14(13)10-7-18(9-20)6-4-11(10)16-19;4*1-2/h8-9H,2-7H2,1H3;3*1-2H3;2H,1H3
InChIKeyMKSLOBORBOQVJJ-UHFFFAOYSA-N
XLogP3.43
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;methanol;5-methyl-3,5,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraene-15-carbaldehyde with MolForge

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Related Compounds

5-methyl-3,5,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraene
CID 155350244
15-methyl-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene
CID 155350471
3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxylic acid
CID 155343572
ethyl 2-(2-aminoethyl)-5-formyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 155366821
3-methyl-4,5-dihydrocyclopenta[d]imidazol-6-one
CID 83872240
2-chloro-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carbaldehyde
CID 112536334
ethane;3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 142324749
cyclopropyl-(3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone
CID 110872601
2-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde
CID 144720889
1-(4-methyl-5-thia-3,9,10,14-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),3,10-tetraen-14-yl)ethanone
CID 167585382
14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 175203876
2-[2-(3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110872640

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;5-methyl-3,5,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraene-15-carbaldehyde?
The IUPAC name of ethane;methanol;5-methyl-3,5,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraene-15-carbaldehyde (CID 155731967) is ethane;methanol;5-methyl-3,5,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraene-15-carbaldehyde.
What is the SMILES notation for ethane;methanol;5-methyl-3,5,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraene-15-carbaldehyde?
The canonical SMILES for ethane;methanol;5-methyl-3,5,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraene-15-carbaldehyde is CC.CC.CC.CO.Cn1cnc2c1CCCn1nc3c(c1-2)CN(C=O)CC3.
What is the InChIKey of ethane;methanol;5-methyl-3,5,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraene-15-carbaldehyde?
The InChIKey is MKSLOBORBOQVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O.3C2H6.CH4O/c1-17-8-15-13-12(17)3-2-5-19-14(13)10-7-18(9-20)6-4-11(10)16-19;4*1-2/h8-9H,2-7H2,1H3;3*1-2H3;2H,1H3.
What are the key properties of ethane;methanol;5-methyl-3,5,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraene-15-carbaldehyde?
ethane;methanol;5-methyl-3,5,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraene-15-carbaldehyde has a molecular weight of 393.58 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;5-methyl-3,5,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraene-15-carbaldehyde is sourced from PubChem (CID 155731967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).