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

C22H27N5O3 — CID 3326050

IUPAC6-imino-7-(3-methoxypropyl)-5-(4-methylpiperidine-1-carbonyl)-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)N2CCC(C)CC2)cc2c(=O)n3ccccc3nc2n1CCCOC
InChIInChI=1S/C22H27N5O3/c1-15-7-11-25(12-8-15)21(28)16-14-17-20(27(19(16)23)10-5-13-30-2)24-18-6-3-4-9-26(18)22(17)29/h3-4,6,9,14-15,23H,5,7-8,10-13H2,1-2H3/b23-19-
InChIKeyYBUQSXAUBIGTRV-NMWGTECJSA-N
MW409.49 g/mol
LogP2.04
Rot. Bonds5

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

6-imino-7-(3-methoxypropyl)-5-(4-methylpiperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 3326050) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 6-imino-7-(3-methoxypropyl)-5-(4-methylpiperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name6-imino-7-(3-methoxypropyl)-5-(4-methylpiperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID3326050
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name6-imino-7-(3-methoxypropyl)-5-(4-methylpiperidine-1-carbonyl)-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)N2CCC(C)CC2)cc2c(=O)n3ccccc3nc2n1CCCOC
InChIInChI=1S/C22H27N5O3/c1-15-7-11-25(12-8-15)21(28)16-14-17-20(27(19(16)23)10-5-13-30-2)24-18-6-3-4-9-26(18)22(17)29/h3-4,6,9,14-15,23H,5,7-8,10-13H2,1-2H3/b23-19-
InChIKeyYBUQSXAUBIGTRV-NMWGTECJSA-N
XLogP2.04
TPSA92.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.04
H-Bond Donors ≤ 51
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)-5-(4-methylpiperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The IUPAC name of 6-imino-7-(3-methoxypropyl)-5-(4-methylpiperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 3326050) is 6-imino-7-(3-methoxypropyl)-5-(4-methylpiperidine-1-carbonyl)-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 6-imino-7-(3-methoxypropyl)-5-(4-methylpiperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The canonical SMILES for 6-imino-7-(3-methoxypropyl)-5-(4-methylpiperidine-1-carbonyl)-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)N2CCC(C)CC2)cc2c(=O)n3ccccc3nc2n1CCCOC.
What is the InChIKey of 6-imino-7-(3-methoxypropyl)-5-(4-methylpiperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is YBUQSXAUBIGTRV-NMWGTECJSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-15-7-11-25(12-8-15)21(28)16-14-17-20(27(19(16)23)10-5-13-30-2)24-18-6-3-4-9-26(18)22(17)29/h3-4,6,9,14-15,23H,5,7-8,10-13H2,1-2H3/b23-19-.
What are the key properties of 6-imino-7-(3-methoxypropyl)-5-(4-methylpiperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
6-imino-7-(3-methoxypropyl)-5-(4-methylpiperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 409.49 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-7-(3-methoxypropyl)-5-(4-methylpiperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 3326050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).