ethyl 11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C26H25N5O5 — CID 2013049

IUPACethyl 11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)/c1=N/C(=O)c1cccnc1
InChIInChI=1S/C26H25N5O5/c1-3-35-26(34)20-13-19-22(28-21-16(2)7-5-11-30(21)25(19)33)31(15-18-9-6-12-36-18)23(20)29-24(32)17-8-4-10-27-14-17/h4-5,7-8,10-11,13-14,18H,3,6,9,12,15H2,1-2H3/b29-23+/t18-/m1/s1
InChIKeyXXHCKWPISWHRPT-JYOQAOIBSA-N
MW487.52 g/mol
LogP2.45
Rot. Bonds5

About ethyl 11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2013049) has the molecular formula C26H25N5O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is ethyl 11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID2013049
Molecular FormulaC26H25N5O5
Molecular Weight487.52 g/mol
Exact Mass487.19
IUPAC Nameethyl 11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)/c1=N/C(=O)c1cccnc1
InChIInChI=1S/C26H25N5O5/c1-3-35-26(34)20-13-19-22(28-21-16(2)7-5-11-30(21)25(19)33)31(15-18-9-6-12-36-18)23(20)29-24(32)17-8-4-10-27-14-17/h4-5,7-8,10-11,13-14,18H,3,6,9,12,15H2,1-2H3/b29-23+/t18-/m1/s1
InChIKeyXXHCKWPISWHRPT-JYOQAOIBSA-N
XLogP2.45
TPSA117.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl 11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate with MolForge

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Related Compounds

ethyl 11-methyl-6-(4-methylbenzoyl)imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2020357
ethyl 6-(4-chlorobenzoyl)imino-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2024882
ethyl 6-(4-fluorobenzoyl)imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 3908708
ethyl 6-(2-fluorobenzoyl)imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 4545557
ethyl 6-(1,3-benzodioxole-5-carbonylimino)-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2016247
ethyl 11-methyl-6-(4-methyl-3-nitrobenzoyl)imino-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 98175754
ethyl 11-methyl-2-oxo-7-pentyl-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2030910
ethyl 11-methyl-6-(2-methyl-3-nitrobenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 4977370
ethyl 6-(3-fluorobenzoyl)imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2058624
ethyl 6-acetylimino-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2152538
ethyl 6-acetylimino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2152537
ethyl 6-(2-ethoxybenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 4580505

Frequently Asked Questions

What is the IUPAC name of ethyl 11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The IUPAC name of ethyl 11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2013049) is ethyl 11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The canonical SMILES for ethyl 11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)/c1=N/C(=O)c1cccnc1.
What is the InChIKey of ethyl 11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is XXHCKWPISWHRPT-JYOQAOIBSA-N. The full InChI is InChI=1S/C26H25N5O5/c1-3-35-26(34)20-13-19-22(28-21-16(2)7-5-11-30(21)25(19)33)31(15-18-9-6-12-36-18)23(20)29-24(32)17-8-4-10-27-14-17/h4-5,7-8,10-11,13-14,18H,3,6,9,12,15H2,1-2H3/b29-23+/t18-/m1/s1.
What are the key properties of ethyl 11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 487.52 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2013049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).