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

C23H29N5O2 — CID 3254311

IUPAC7-butyl-5-(3,5-dimethylpiperidine-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)N2CC(C)CC(C)C2)cc2c(=O)n3ccccc3nc2n1CCCC
InChIInChI=1S/C23H29N5O2/c1-4-5-9-28-20(24)17(22(29)26-13-15(2)11-16(3)14-26)12-18-21(28)25-19-8-6-7-10-27(19)23(18)30/h6-8,10,12,15-16,24H,4-5,9,11,13-14H2,1-3H3/b24-20-
InChIKeyWHWTYPLZQOEPLW-GFMRDNFCSA-N
MW407.52 g/mol
LogP3.05
Rot. Bonds4

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

7-butyl-5-(3,5-dimethylpiperidine-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 3254311) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 7-butyl-5-(3,5-dimethylpiperidine-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-butyl-5-(3,5-dimethylpiperidine-1-carbonyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID3254311
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name7-butyl-5-(3,5-dimethylpiperidine-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)N2CC(C)CC(C)C2)cc2c(=O)n3ccccc3nc2n1CCCC
InChIInChI=1S/C23H29N5O2/c1-4-5-9-28-20(24)17(22(29)26-13-15(2)11-16(3)14-26)12-18-21(28)25-19-8-6-7-10-27(19)23(18)30/h6-8,10,12,15-16,24H,4-5,9,11,13-14H2,1-3H3/b24-20-
InChIKeyWHWTYPLZQOEPLW-GFMRDNFCSA-N
XLogP3.05
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 7-butyl-5-(3,5-dimethylpiperidine-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-butyl-5-(3,5-dimethylpiperidine-1-carbonyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 3254311) is 7-butyl-5-(3,5-dimethylpiperidine-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-butyl-5-(3,5-dimethylpiperidine-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-butyl-5-(3,5-dimethylpiperidine-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)N2CC(C)CC(C)C2)cc2c(=O)n3ccccc3nc2n1CCCC.
What is the InChIKey of 7-butyl-5-(3,5-dimethylpiperidine-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 WHWTYPLZQOEPLW-GFMRDNFCSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-4-5-9-28-20(24)17(22(29)26-13-15(2)11-16(3)14-26)12-18-21(28)25-19-8-6-7-10-27(19)23(18)30/h6-8,10,12,15-16,24H,4-5,9,11,13-14H2,1-3H3/b24-20-.
What are the key properties of 7-butyl-5-(3,5-dimethylpiperidine-1-carbonyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
7-butyl-5-(3,5-dimethylpiperidine-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 407.52 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-5-(3,5-dimethylpiperidine-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 3254311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).