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

C23H23N5O3 — CID 1077337

IUPAC7-(furan-2-ylmethyl)-6-imino-11-methyl-5-(piperidine-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)N2CCCCC2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccco1
InChIInChI=1S/C23H23N5O3/c1-15-7-5-11-27-20(15)25-21-18(23(27)30)13-17(22(29)26-9-3-2-4-10-26)19(24)28(21)14-16-8-6-12-31-16/h5-8,11-13,24H,2-4,9-10,14H2,1H3/b24-19+
InChIKeyAIIWPZONBQWKQX-LYBHJNIJSA-N
MW417.47 g/mol
LogP2.70
Rot. Bonds3

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

7-(furan-2-ylmethyl)-6-imino-11-methyl-5-(piperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 1077337) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 7-(furan-2-ylmethyl)-6-imino-11-methyl-5-(piperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name7-(furan-2-ylmethyl)-6-imino-11-methyl-5-(piperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID1077337
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name7-(furan-2-ylmethyl)-6-imino-11-methyl-5-(piperidine-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)N2CCCCC2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccco1
InChIInChI=1S/C23H23N5O3/c1-15-7-5-11-27-20(15)25-21-18(23(27)30)13-17(22(29)26-9-3-2-4-10-26)19(24)28(21)14-16-8-6-12-31-16/h5-8,11-13,24H,2-4,9-10,14H2,1H3/b24-19+
InChIKeyAIIWPZONBQWKQX-LYBHJNIJSA-N
XLogP2.70
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
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 7-(furan-2-ylmethyl)-6-imino-11-methyl-5-(piperidine-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 7-(furan-2-ylmethyl)-6-imino-11-methyl-5-(piperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 1077337) is 7-(furan-2-ylmethyl)-6-imino-11-methyl-5-(piperidine-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 7-(furan-2-ylmethyl)-6-imino-11-methyl-5-(piperidine-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 7-(furan-2-ylmethyl)-6-imino-11-methyl-5-(piperidine-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)N2CCCCC2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccco1.
What is the InChIKey of 7-(furan-2-ylmethyl)-6-imino-11-methyl-5-(piperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is AIIWPZONBQWKQX-LYBHJNIJSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-15-7-5-11-27-20(15)25-21-18(23(27)30)13-17(22(29)26-9-3-2-4-10-26)19(24)28(21)14-16-8-6-12-31-16/h5-8,11-13,24H,2-4,9-10,14H2,1H3/b24-19+.
What are the key properties of 7-(furan-2-ylmethyl)-6-imino-11-methyl-5-(piperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
7-(furan-2-ylmethyl)-6-imino-11-methyl-5-(piperidine-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 417.47 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-ylmethyl)-6-imino-11-methyl-5-(piperidine-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 1077337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).