7-ethyl-6-imino-11-methyl-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C20H23N5O3 — CID 1077479

IUPAC7-ethyl-6-imino-11-methyl-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)n3cccc(C)c3nc2n1CC
InChIInChI=1S/C20H23N5O3/c1-3-24-16(21)14(19(26)22-11-13-7-5-9-28-13)10-15-18(24)23-17-12(2)6-4-8-25(17)20(15)27/h4,6,8,10,13,21H,3,5,7,9,11H2,1-2H3,(H,22,26)/b21-16+/t13-/m0/s1
InChIKeyBIMZWXCDAGUHGX-JEEMYIIMSA-N
MW381.44 g/mol
LogP1.37
Rot. Bonds4

About 7-ethyl-6-imino-11-methyl-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

7-ethyl-6-imino-11-methyl-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 1077479) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 7-ethyl-6-imino-11-methyl-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name7-ethyl-6-imino-11-methyl-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID1077479
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name7-ethyl-6-imino-11-methyl-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)n3cccc(C)c3nc2n1CC
InChIInChI=1S/C20H23N5O3/c1-3-24-16(21)14(19(26)22-11-13-7-5-9-28-13)10-15-18(24)23-17-12(2)6-4-8-25(17)20(15)27/h4,6,8,10,13,21H,3,5,7,9,11H2,1-2H3,(H,22,26)/b21-16+/t13-/m0/s1
InChIKeyBIMZWXCDAGUHGX-JEEMYIIMSA-N
XLogP1.37
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-ethyl-6-imino-11-methyl-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide with MolForge

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Related Compounds

6-imino-11-methyl-2-oxo-N,7-bis[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 6549437
6-imino-11-methyl-2-oxo-N,7-bis(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151316
acetic acid;tris(7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide)
CID 163330305
6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 2928031
N-[(4-fluorophenyl)methyl]-6-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-carboxamide
CID 98171713
N-cyclohexyl-6-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-carboxamide
CID 1077376
N-(furan-2-ylmethyl)-6-imino-11-methyl-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-carboxamide
CID 1077361
6-imino-2-oxo-N,7-bis[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 6554866
6-imino-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1077424
6-imino-13-methyl-7-[(4-methylphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3364809
N-ethyl-7-(furan-2-ylmethyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1077324
6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1077510

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-6-imino-11-methyl-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of 7-ethyl-6-imino-11-methyl-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 1077479) is 7-ethyl-6-imino-11-methyl-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.
What is the SMILES notation for 7-ethyl-6-imino-11-methyl-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for 7-ethyl-6-imino-11-methyl-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)n3cccc(C)c3nc2n1CC.
What is the InChIKey of 7-ethyl-6-imino-11-methyl-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is BIMZWXCDAGUHGX-JEEMYIIMSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-3-24-16(21)14(19(26)22-11-13-7-5-9-28-13)10-15-18(24)23-17-12(2)6-4-8-25(17)20(15)27/h4,6,8,10,13,21H,3,5,7,9,11H2,1-2H3,(H,22,26)/b21-16+/t13-/m0/s1.
What are the key properties of 7-ethyl-6-imino-11-methyl-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
7-ethyl-6-imino-11-methyl-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 381.44 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-6-imino-11-methyl-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 1077479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).