5-(4-ethylpiperazine-1-carbonyl)-6-imino-7-[(4-methoxyphenyl)methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

C26H28N6O3 — CID 3877529

IUPAC5-(4-ethylpiperazine-1-carbonyl)-6-imino-7-[(4-methoxyphenyl)methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
SMILES[H]/N=c1\c(C(=O)N2CCN(CC)CC2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(OC)cc1
InChIInChI=1S/C26H28N6O3/c1-3-29-12-14-30(15-13-29)25(33)20-16-21-24(28-22-6-4-5-11-31(22)26(21)34)32(23(20)27)17-18-7-9-19(35-2)10-8-18/h4-11,16,27H,3,12-15,17H2,1-2H3/b27-23+
InChIKeyBAZAYFVVSWVQGJ-SLEBQGDGSA-N
MW472.55 g/mol
LogP1.96
Rot. Bonds5

About 5-(4-ethylpiperazine-1-carbonyl)-6-imino-7-[(4-methoxyphenyl)methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

5-(4-ethylpiperazine-1-carbonyl)-6-imino-7-[(4-methoxyphenyl)methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 3877529) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 5-(4-ethylpiperazine-1-carbonyl)-6-imino-7-[(4-methoxyphenyl)methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name5-(4-ethylpiperazine-1-carbonyl)-6-imino-7-[(4-methoxyphenyl)methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID3877529
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name5-(4-ethylpiperazine-1-carbonyl)-6-imino-7-[(4-methoxyphenyl)methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
SMILES[H]/N=c1\c(C(=O)N2CCN(CC)CC2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(OC)cc1
InChIInChI=1S/C26H28N6O3/c1-3-29-12-14-30(15-13-29)25(33)20-16-21-24(28-22-6-4-5-11-31(22)26(21)34)32(23(20)27)17-18-7-9-19(35-2)10-8-18/h4-11,16,27H,3,12-15,17H2,1-2H3/b27-23+
InChIKeyBAZAYFVVSWVQGJ-SLEBQGDGSA-N
XLogP1.96
TPSA95.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(4-ethylpiperazine-1-carbonyl)-6-imino-7-[(4-methoxyphenyl)methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one with MolForge

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Related Compounds

7-benzyl-5-(4-ethylpiperazine-1-carbonyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3831731
7-(3-ethoxypropyl)-5-(4-ethylpiperazine-1-carbonyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 5039827
7-benzyl-5-(4-benzylpiperidine-1-carbonyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 4039122
methyl 6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 5104290
methyl 7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 4256936
ethyl 6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 3775143
ethyl 7-benzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 651615
ethyl 7-[(4-fluorophenyl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 4555420
7-(cyclodecapentaenylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 166798239
6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-5-(4-methylpiperazine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3257164
6-imino-5-(4-methylpiperidine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3678081
6-imino-N-[2-(4-methoxyphenyl)ethyl]-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3836003

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylpiperazine-1-carbonyl)-6-imino-7-[(4-methoxyphenyl)methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The IUPAC name of 5-(4-ethylpiperazine-1-carbonyl)-6-imino-7-[(4-methoxyphenyl)methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 3877529) is 5-(4-ethylpiperazine-1-carbonyl)-6-imino-7-[(4-methoxyphenyl)methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.
What is the SMILES notation for 5-(4-ethylpiperazine-1-carbonyl)-6-imino-7-[(4-methoxyphenyl)methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The canonical SMILES for 5-(4-ethylpiperazine-1-carbonyl)-6-imino-7-[(4-methoxyphenyl)methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is [H]/N=c1\c(C(=O)N2CCN(CC)CC2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(OC)cc1.
What is the InChIKey of 5-(4-ethylpiperazine-1-carbonyl)-6-imino-7-[(4-methoxyphenyl)methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is BAZAYFVVSWVQGJ-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-3-29-12-14-30(15-13-29)25(33)20-16-21-24(28-22-6-4-5-11-31(22)26(21)34)32(23(20)27)17-18-7-9-19(35-2)10-8-18/h4-11,16,27H,3,12-15,17H2,1-2H3/b27-23+.
What are the key properties of 5-(4-ethylpiperazine-1-carbonyl)-6-imino-7-[(4-methoxyphenyl)methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
5-(4-ethylpiperazine-1-carbonyl)-6-imino-7-[(4-methoxyphenyl)methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 472.55 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylpiperazine-1-carbonyl)-6-imino-7-[(4-methoxyphenyl)methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 3877529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).