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

C23H23N5O3 — CID 1034432

IUPAC6-imino-N-(3-methoxyphenyl)-7-(2-methylpropyl)-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)Nc2cccc(OC)c2)cc2c(=O)n3ccccc3nc2n1CC(C)C
InChIInChI=1S/C23H23N5O3/c1-14(2)13-28-20(24)17(22(29)25-15-7-6-8-16(11-15)31-3)12-18-21(28)26-19-9-4-5-10-27(19)23(18)30/h4-12,14,24H,13H2,1-3H3,(H,25,29)/b24-20+
InChIKeyCIXAORRPRKEAMY-HIXSDJFHSA-N
MW417.47 g/mol
LogP3.05
Rot. Bonds5

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

6-imino-N-(3-methoxyphenyl)-7-(2-methylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 1034432) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 6-imino-N-(3-methoxyphenyl)-7-(2-methylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-imino-N-(3-methoxyphenyl)-7-(2-methylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID1034432
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name6-imino-N-(3-methoxyphenyl)-7-(2-methylpropyl)-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)Nc2cccc(OC)c2)cc2c(=O)n3ccccc3nc2n1CC(C)C
InChIInChI=1S/C23H23N5O3/c1-14(2)13-28-20(24)17(22(29)25-15-7-6-8-16(11-15)31-3)12-18-21(28)26-19-9-4-5-10-27(19)23(18)30/h4-12,14,24H,13H2,1-3H3,(H,25,29)/b24-20+
InChIKeyCIXAORRPRKEAMY-HIXSDJFHSA-N
XLogP3.05
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-N-(3-methoxyphenyl)-7-(2-methylpropyl)-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 6-imino-N-(3-methoxyphenyl)-7-(2-methylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 1034432) is 6-imino-N-(3-methoxyphenyl)-7-(2-methylpropyl)-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 6-imino-N-(3-methoxyphenyl)-7-(2-methylpropyl)-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 6-imino-N-(3-methoxyphenyl)-7-(2-methylpropyl)-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)Nc2cccc(OC)c2)cc2c(=O)n3ccccc3nc2n1CC(C)C.
What is the InChIKey of 6-imino-N-(3-methoxyphenyl)-7-(2-methylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is CIXAORRPRKEAMY-HIXSDJFHSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-14(2)13-28-20(24)17(22(29)25-15-7-6-8-16(11-15)31-3)12-18-21(28)26-19-9-4-5-10-27(19)23(18)30/h4-12,14,24H,13H2,1-3H3,(H,25,29)/b24-20+.
What are the key properties of 6-imino-N-(3-methoxyphenyl)-7-(2-methylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-N-(3-methoxyphenyl)-7-(2-methylpropyl)-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 417.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-N-(3-methoxyphenyl)-7-(2-methylpropyl)-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 1034432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).