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

C24H25N5O3 — CID 3151483

IUPACN-benzyl-7-(3-ethoxypropyl)-6-imino-2-oxo-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)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCOCC
InChIInChI=1S/C24H25N5O3/c1-2-32-14-8-13-29-21(25)18(23(30)26-16-17-9-4-3-5-10-17)15-19-22(29)27-20-11-6-7-12-28(20)24(19)31/h3-7,9-12,15,25H,2,8,13-14,16H2,1H3,(H,26,30)/b25-21+
InChIKeyYKOOZYNRSZOPSC-NJNXFGOHSA-N
MW431.50 g/mol
LogP2.49
Rot. Bonds8

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

N-benzyl-7-(3-ethoxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3151483) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-benzyl-7-(3-ethoxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-7-(3-ethoxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3151483
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC NameN-benzyl-7-(3-ethoxypropyl)-6-imino-2-oxo-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)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCOCC
InChIInChI=1S/C24H25N5O3/c1-2-32-14-8-13-29-21(25)18(23(30)26-16-17-9-4-3-5-10-17)15-19-22(29)27-20-11-6-7-12-28(20)24(19)31/h3-7,9-12,15,25H,2,8,13-14,16H2,1H3,(H,26,30)/b25-21+
InChIKeyYKOOZYNRSZOPSC-NJNXFGOHSA-N
XLogP2.49
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-(3-ethoxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of N-benzyl-7-(3-ethoxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3151483) is N-benzyl-7-(3-ethoxypropyl)-6-imino-2-oxo-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-benzyl-7-(3-ethoxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for N-benzyl-7-(3-ethoxypropyl)-6-imino-2-oxo-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)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCOCC.
What is the InChIKey of N-benzyl-7-(3-ethoxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is YKOOZYNRSZOPSC-NJNXFGOHSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-2-32-14-8-13-29-21(25)18(23(30)26-16-17-9-4-3-5-10-17)15-19-22(29)27-20-11-6-7-12-28(20)24(19)31/h3-7,9-12,15,25H,2,8,13-14,16H2,1H3,(H,26,30)/b25-21+.
What are the key properties of N-benzyl-7-(3-ethoxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
N-benzyl-7-(3-ethoxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-(3-ethoxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 3151483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).