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

C24H25N5O3 — CID 3151455

IUPAC6-imino-7-(3-methoxypropyl)-2-oxo-N-(1-phenylethyl)-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)c2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCOC
InChIInChI=1S/C24H25N5O3/c1-16(17-9-4-3-5-10-17)26-23(30)18-15-19-22(29(21(18)25)13-8-14-32-2)27-20-11-6-7-12-28(20)24(19)31/h3-7,9-12,15-16,25H,8,13-14H2,1-2H3,(H,26,30)/b25-21+
InChIKeyFREDNXPPECKTBP-NJNXFGOHSA-N
MW431.50 g/mol
LogP2.66
Rot. Bonds7

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

6-imino-7-(3-methoxypropyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3151455) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 6-imino-7-(3-methoxypropyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-imino-7-(3-methoxypropyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3151455
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name6-imino-7-(3-methoxypropyl)-2-oxo-N-(1-phenylethyl)-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)c2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCOC
InChIInChI=1S/C24H25N5O3/c1-16(17-9-4-3-5-10-17)26-23(30)18-15-19-22(29(21(18)25)13-8-14-32-2)27-20-11-6-7-12-28(20)24(19)31/h3-7,9-12,15-16,25H,8,13-14H2,1-2H3,(H,26,30)/b25-21+
InChIKeyFREDNXPPECKTBP-NJNXFGOHSA-N
XLogP2.66
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.66
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 6-imino-7-(3-methoxypropyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of 6-imino-7-(3-methoxypropyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3151455) is 6-imino-7-(3-methoxypropyl)-2-oxo-N-(1-phenylethyl)-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 6-imino-7-(3-methoxypropyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for 6-imino-7-(3-methoxypropyl)-2-oxo-N-(1-phenylethyl)-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)c2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCOC.
What is the InChIKey of 6-imino-7-(3-methoxypropyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is FREDNXPPECKTBP-NJNXFGOHSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-16(17-9-4-3-5-10-17)26-23(30)18-15-19-22(29(21(18)25)13-8-14-32-2)27-20-11-6-7-12-28(20)24(19)31/h3-7,9-12,15-16,25H,8,13-14H2,1-2H3,(H,26,30)/b25-21+.
What are the key properties of 6-imino-7-(3-methoxypropyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-7-(3-methoxypropyl)-2-oxo-N-(1-phenylethyl)-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 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-7-(3-methoxypropyl)-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 3151455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).