6-imino-7-[(4-methoxyphenyl)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

C25H25N5O4 — CID 3776489

IUPAC6-imino-7-[(4-methoxyphenyl)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
SMILES[H]/N=c1\c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(OC)cc1
InChIInChI=1S/C25H25N5O4/c1-33-17-9-7-16(8-10-17)15-30-22(26)19(24(31)27-14-18-5-4-12-34-18)13-20-23(30)28-21-6-2-3-11-29(21)25(20)32/h2-3,6-11,13,18,26H,4-5,12,14-15H2,1H3,(H,27,31)/b26-22+
InChIKeyREVGSMFILFTBCB-XTCLZLMSSA-N
MW459.51 g/mol
LogP2.09
Rot. Bonds6

About 6-imino-7-[(4-methoxyphenyl)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

6-imino-7-[(4-methoxyphenyl)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 (PubChem CID 3776489) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 6-imino-7-[(4-methoxyphenyl)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.

Molecular Properties

Compound Name6-imino-7-[(4-methoxyphenyl)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
PubChem CID3776489
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name6-imino-7-[(4-methoxyphenyl)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
SMILES[H]/N=c1\c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(OC)cc1
InChIInChI=1S/C25H25N5O4/c1-33-17-9-7-16(8-10-17)15-30-22(26)19(24(31)27-14-18-5-4-12-34-18)13-20-23(30)28-21-6-2-3-11-29(21)25(20)32/h2-3,6-11,13,18,26H,4-5,12,14-15H2,1H3,(H,27,31)/b26-22+
InChIKeyREVGSMFILFTBCB-XTCLZLMSSA-N
XLogP2.09
TPSA110.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 6-imino-7-[(4-methoxyphenyl)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?
The IUPAC name of 6-imino-7-[(4-methoxyphenyl)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 3776489) is 6-imino-7-[(4-methoxyphenyl)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.
What is the SMILES notation for 6-imino-7-[(4-methoxyphenyl)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?
The canonical SMILES for 6-imino-7-[(4-methoxyphenyl)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 is [H]/N=c1\c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(OC)cc1.
What is the InChIKey of 6-imino-7-[(4-methoxyphenyl)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?
The InChIKey is REVGSMFILFTBCB-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-33-17-9-7-16(8-10-17)15-30-22(26)19(24(31)27-14-18-5-4-12-34-18)13-20-23(30)28-21-6-2-3-11-29(21)25(20)32/h2-3,6-11,13,18,26H,4-5,12,14-15H2,1H3,(H,27,31)/b26-22+.
What are the key properties of 6-imino-7-[(4-methoxyphenyl)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?
6-imino-7-[(4-methoxyphenyl)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 has a molecular weight of 459.51 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-7-[(4-methoxyphenyl)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 is sourced from PubChem (CID 3776489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).