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

C23H30N6O3 — CID 5039827

IUPAC7-(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
SMILES[H]/N=c1/c(C(=O)N2CCN(CC)CC2)cc2c(=O)n3ccccc3nc2n1CCCOCC
InChIInChI=1S/C23H30N6O3/c1-3-26-11-13-27(14-12-26)22(30)17-16-18-21(29(20(17)24)10-7-15-32-4-2)25-19-8-5-6-9-28(19)23(18)31/h5-6,8-9,16,24H,3-4,7,10-15H2,1-2H3/b24-20-
InChIKeyNYTQYUGBPWEHIC-GFMRDNFCSA-N
MW438.53 g/mol
LogP1.33
Rot. Bonds7

About 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

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 (PubChem CID 5039827) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID5039827
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name7-(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
SMILES[H]/N=c1/c(C(=O)N2CCN(CC)CC2)cc2c(=O)n3ccccc3nc2n1CCCOCC
InChIInChI=1S/C23H30N6O3/c1-3-26-11-13-27(14-12-26)22(30)17-16-18-21(29(20(17)24)10-7-15-32-4-2)25-19-8-5-6-9-28(19)23(18)31/h5-6,8-9,16,24H,3-4,7,10-15H2,1-2H3/b24-20-
InChIKeyNYTQYUGBPWEHIC-GFMRDNFCSA-N
XLogP1.33
TPSA95.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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
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
N-tert-butyl-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 18822423
ethyl 1-[6-imino-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate
CID 5166711
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-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 4670966
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
7-hexyl-6-imino-N-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3368681
N-ethyl-7-(3-hydroxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 5065713
ethyl 1-[7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate
CID 3252991
5-(4-chlorophenyl)sulfonyl-7-(3-ethoxypropyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 2940345
methyl 7-(2-hydroxyethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 906153

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=c1/c(C(=O)N2CCN(CC)CC2)cc2c(=O)n3ccccc3nc2n1CCCOCC.
What is the InChIKey of 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?
The InChIKey is NYTQYUGBPWEHIC-GFMRDNFCSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-3-26-11-13-27(14-12-26)22(30)17-16-18-21(29(20(17)24)10-7-15-32-4-2)25-19-8-5-6-9-28(19)23(18)31/h5-6,8-9,16,24H,3-4,7,10-15H2,1-2H3/b24-20-.
What are the key properties of 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?
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 has a molecular weight of 438.53 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5039827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).