ethyl 2,8,9,10,17,19,22-heptazatricyclo[16.3.1.17,10]tricosa-1(22),7(23),8,18,20-pentaene-21-carboxylate

C19H29N7O2 — CID 118433414

IUPACethyl 2,8,9,10,17,19,22-heptazatricyclo[16.3.1.17,10]tricosa-1(22),7(23),8,18,20-pentaene-21-carboxylate
SMILESCCOC(=O)c1cnc2nc1NCCCCc1cn(nn1)CCCCCCN2
InChIInChI=1S/C19H29N7O2/c1-2-28-18(27)16-13-22-19-21-11-6-3-4-8-12-26-14-15(24-25-26)9-5-7-10-20-17(16)23-19/h13-14H,2-12H2,1H3,(H2,20,21,22,23)
InChIKeyZTUDHLJXTMWRTL-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.67
Rot. Bonds2

About ethyl 2,8,9,10,17,19,22-heptazatricyclo[16.3.1.17,10]tricosa-1(22),7(23),8,18,20-pentaene-21-carboxylate

ethyl 2,8,9,10,17,19,22-heptazatricyclo[16.3.1.17,10]tricosa-1(22),7(23),8,18,20-pentaene-21-carboxylate (PubChem CID 118433414) has the molecular formula C19H29N7O2 and a molecular weight of 387.49 g/mol. Its IUPAC name is ethyl 2,8,9,10,17,19,22-heptazatricyclo[16.3.1.17,10]tricosa-1(22),7(23),8,18,20-pentaene-21-carboxylate.

Molecular Properties

Compound Nameethyl 2,8,9,10,17,19,22-heptazatricyclo[16.3.1.17,10]tricosa-1(22),7(23),8,18,20-pentaene-21-carboxylate
PubChem CID118433414
Molecular FormulaC19H29N7O2
Molecular Weight387.49 g/mol
Exact Mass387.24
IUPAC Nameethyl 2,8,9,10,17,19,22-heptazatricyclo[16.3.1.17,10]tricosa-1(22),7(23),8,18,20-pentaene-21-carboxylate
SMILESCCOC(=O)c1cnc2nc1NCCCCc1cn(nn1)CCCCCCN2
InChIInChI=1S/C19H29N7O2/c1-2-28-18(27)16-13-22-19-21-11-6-3-4-8-12-26-14-15(24-25-26)9-5-7-10-20-17(16)23-19/h13-14H,2-12H2,1H3,(H2,20,21,22,23)
InChIKeyZTUDHLJXTMWRTL-UHFFFAOYSA-N
XLogP2.67
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2,8,9,10,17,19,22-heptazatricyclo[16.3.1.17,10]tricosa-1(22),7(23),8,18,20-pentaene-21-carboxylate with MolForge

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Related Compounds

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(6S,10R)-10-acetyl-6-ethyl-6,10-dimethyl-1,15,16-triazabicyclo[12.2.1]heptadeca-14(17),15-dien-7-one
CID 58427240
ethyl 4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboxylate
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ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate
CID 864483
ethyl 2-methylsulfanyl-6-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 132597856
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
ethyl 2-(1-methylpyrazol-4-yl)-4-propylpyrimidine-5-carboxylate
CID 102972665
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CID 167560541
ethyl 6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-9-carboxylate
CID 25067318
ethyl 2-iodo-4-methylpyrimidine-5-carboxylate
CID 89308178
5-ethoxycarbonyl-4-methylpyrimidin-2-olate
CID 171316032

Frequently Asked Questions

What is the IUPAC name of ethyl 2,8,9,10,17,19,22-heptazatricyclo[16.3.1.17,10]tricosa-1(22),7(23),8,18,20-pentaene-21-carboxylate?
The IUPAC name of ethyl 2,8,9,10,17,19,22-heptazatricyclo[16.3.1.17,10]tricosa-1(22),7(23),8,18,20-pentaene-21-carboxylate (CID 118433414) is ethyl 2,8,9,10,17,19,22-heptazatricyclo[16.3.1.17,10]tricosa-1(22),7(23),8,18,20-pentaene-21-carboxylate.
What is the SMILES notation for ethyl 2,8,9,10,17,19,22-heptazatricyclo[16.3.1.17,10]tricosa-1(22),7(23),8,18,20-pentaene-21-carboxylate?
The canonical SMILES for ethyl 2,8,9,10,17,19,22-heptazatricyclo[16.3.1.17,10]tricosa-1(22),7(23),8,18,20-pentaene-21-carboxylate is CCOC(=O)c1cnc2nc1NCCCCc1cn(nn1)CCCCCCN2.
What is the InChIKey of ethyl 2,8,9,10,17,19,22-heptazatricyclo[16.3.1.17,10]tricosa-1(22),7(23),8,18,20-pentaene-21-carboxylate?
The InChIKey is ZTUDHLJXTMWRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O2/c1-2-28-18(27)16-13-22-19-21-11-6-3-4-8-12-26-14-15(24-25-26)9-5-7-10-20-17(16)23-19/h13-14H,2-12H2,1H3,(H2,20,21,22,23).
What are the key properties of ethyl 2,8,9,10,17,19,22-heptazatricyclo[16.3.1.17,10]tricosa-1(22),7(23),8,18,20-pentaene-21-carboxylate?
ethyl 2,8,9,10,17,19,22-heptazatricyclo[16.3.1.17,10]tricosa-1(22),7(23),8,18,20-pentaene-21-carboxylate has a molecular weight of 387.49 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,8,9,10,17,19,22-heptazatricyclo[16.3.1.17,10]tricosa-1(22),7(23),8,18,20-pentaene-21-carboxylate is sourced from PubChem (CID 118433414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).