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

C18H21N5O2 — CID 1080187

IUPACN-ethyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-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)NCC)cc2c(=O)n3cc(C)ccc3nc2n1C(C)C
InChIInChI=1S/C18H21N5O2/c1-5-20-17(24)12-8-13-16(23(10(2)3)15(12)19)21-14-7-6-11(4)9-22(14)18(13)25/h6-10,19H,5H2,1-4H3,(H,20,24)/b19-15+
InChIKeyVAKSBFVWFVXPNW-XDJHFCHBSA-N
MW339.40 g/mol
LogP1.77
Rot. Bonds3

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

N-ethyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 1080187) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-ethyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID1080187
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC NameN-ethyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-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)NCC)cc2c(=O)n3cc(C)ccc3nc2n1C(C)C
InChIInChI=1S/C18H21N5O2/c1-5-20-17(24)12-8-13-16(23(10(2)3)15(12)19)21-14-7-6-11(4)9-22(14)18(13)25/h6-10,19H,5H2,1-4H3,(H,20,24)/b19-15+
InChIKeyVAKSBFVWFVXPNW-XDJHFCHBSA-N
XLogP1.77
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of N-ethyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 1080187) is N-ethyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-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 N-ethyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for N-ethyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-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)NCC)cc2c(=O)n3cc(C)ccc3nc2n1C(C)C.
What is the InChIKey of N-ethyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is VAKSBFVWFVXPNW-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-5-20-17(24)12-8-13-16(23(10(2)3)15(12)19)21-14-7-6-11(4)9-22(14)18(13)25/h6-10,19H,5H2,1-4H3,(H,20,24)/b19-15+.
What are the key properties of N-ethyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
N-ethyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-imino-13-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 1080187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).