ethyl 7-cyclopentyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C20H22N4O3 — CID 1077533

IUPACethyl 7-cyclopentyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILES[H]/N=c1\c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc2n1C1CCCC1
InChIInChI=1S/C20H22N4O3/c1-3-27-20(26)14-11-15-18(24(16(14)21)13-8-4-5-9-13)22-17-12(2)7-6-10-23(17)19(15)25/h6-7,10-11,13,21H,3-5,8-9H2,1-2H3/b21-16+
InChIKeyBANGRHOAXNTBCA-LTGZKZEYSA-N
MW366.42 g/mol
LogP2.73
Rot. Bonds3

About ethyl 7-cyclopentyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 7-cyclopentyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 1077533) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 7-cyclopentyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-cyclopentyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID1077533
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Nameethyl 7-cyclopentyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILES[H]/N=c1\c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc2n1C1CCCC1
InChIInChI=1S/C20H22N4O3/c1-3-27-20(26)14-11-15-18(24(16(14)21)13-8-4-5-9-13)22-17-12(2)7-6-10-23(17)19(15)25/h6-7,10-11,13,21H,3-5,8-9H2,1-2H3/b21-16+
InChIKeyBANGRHOAXNTBCA-LTGZKZEYSA-N
XLogP2.73
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 7-cyclopentyl-6-imino-11-methyl-2-oxo-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

CID 3151464
CID 3151464
CID 649167
CID 649167
CID 651529
CID 651529
CID 663425
CID 663425
CID 2003230
CID 2003230
CID 2058026
CID 2058026
CID 2152426
CID 2152426
CID 706420
CID 706420
CID 706445
CID 706445
CID 2770967
CID 2770967
CID 3151491
CID 3151491
CID 659983
CID 659983

Frequently Asked Questions

What is the IUPAC name of ethyl 7-cyclopentyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The IUPAC name of ethyl 7-cyclopentyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 1077533) is ethyl 7-cyclopentyl-6-imino-11-methyl-2-oxo-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 7-cyclopentyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The canonical SMILES for ethyl 7-cyclopentyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is [H]/N=c1\c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc2n1C1CCCC1.
What is the InChIKey of ethyl 7-cyclopentyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is BANGRHOAXNTBCA-LTGZKZEYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-3-27-20(26)14-11-15-18(24(16(14)21)13-8-4-5-9-13)22-17-12(2)7-6-10-23(17)19(15)25/h6-7,10-11,13,21H,3-5,8-9H2,1-2H3/b21-16+.
What are the key properties of ethyl 7-cyclopentyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 7-cyclopentyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-cyclopentyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 1077533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).