N-(furan-2-ylmethyl)-6-imino-11-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

C21H21N5O3 — CID 1080188

IUPACN-(furan-2-ylmethyl)-6-imino-11-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)NCc2ccco2)cc2c(=O)n3cccc(C)c3nc2n1C(C)C
InChIInChI=1S/C21H21N5O3/c1-12(2)26-17(22)15(20(27)23-11-14-7-5-9-29-14)10-16-19(26)24-18-13(3)6-4-8-25(18)21(16)28/h4-10,12,22H,11H2,1-3H3,(H,23,27)/b22-17+
InChIKeyNRMZLSBAVOBHAK-OQKWZONESA-N
MW391.43 g/mol
LogP2.54
Rot. Bonds4

About N-(furan-2-ylmethyl)-6-imino-11-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-(furan-2-ylmethyl)-6-imino-11-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 1080188) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-6-imino-11-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-(furan-2-ylmethyl)-6-imino-11-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 CID1080188
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC NameN-(furan-2-ylmethyl)-6-imino-11-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)NCc2ccco2)cc2c(=O)n3cccc(C)c3nc2n1C(C)C
InChIInChI=1S/C21H21N5O3/c1-12(2)26-17(22)15(20(27)23-11-14-7-5-9-29-14)10-16-19(26)24-18-13(3)6-4-8-25(18)21(16)28/h4-10,12,22H,11H2,1-3H3,(H,23,27)/b22-17+
InChIKeyNRMZLSBAVOBHAK-OQKWZONESA-N
XLogP2.54
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(furan-2-ylmethyl)-6-imino-11-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-6-imino-11-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-(furan-2-ylmethyl)-6-imino-11-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 1080188) is N-(furan-2-ylmethyl)-6-imino-11-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-(furan-2-ylmethyl)-6-imino-11-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-(furan-2-ylmethyl)-6-imino-11-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)NCc2ccco2)cc2c(=O)n3cccc(C)c3nc2n1C(C)C.
What is the InChIKey of N-(furan-2-ylmethyl)-6-imino-11-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 NRMZLSBAVOBHAK-OQKWZONESA-N. The full InChI is InChI=1S/C21H21N5O3/c1-12(2)26-17(22)15(20(27)23-11-14-7-5-9-29-14)10-16-19(26)24-18-13(3)6-4-8-25(18)21(16)28/h4-10,12,22H,11H2,1-3H3,(H,23,27)/b22-17+.
What are the key properties of N-(furan-2-ylmethyl)-6-imino-11-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-(furan-2-ylmethyl)-6-imino-11-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 391.43 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-6-imino-11-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 1080188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).