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

C23H27N5O3 — CID 3151317

IUPAC6-imino-11-methyl-7-(oxolan-2-ylmethyl)-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/C23H27N5O3/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/h5,7,11,13,16,24H,2-4,6,8-10,12,14H2,1H3/b24-19+
InChIKeyRXUKCZLZYJAIKS-LYBHJNIJSA-N
MW421.50 g/mol
LogP2.24
Rot. Bonds3

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

6-imino-11-methyl-7-(oxolan-2-ylmethyl)-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 3151317) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 6-imino-11-methyl-7-(oxolan-2-ylmethyl)-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 Name6-imino-11-methyl-7-(oxolan-2-ylmethyl)-5-(piperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID3151317
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name6-imino-11-methyl-7-(oxolan-2-ylmethyl)-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/C23H27N5O3/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/h5,7,11,13,16,24H,2-4,6,8-10,12,14H2,1H3/b24-19+
InChIKeyRXUKCZLZYJAIKS-LYBHJNIJSA-N
XLogP2.24
TPSA92.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.24
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 6-imino-11-methyl-7-(oxolan-2-ylmethyl)-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 6-imino-11-methyl-7-(oxolan-2-ylmethyl)-5-(piperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 3151317) is 6-imino-11-methyl-7-(oxolan-2-ylmethyl)-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 6-imino-11-methyl-7-(oxolan-2-ylmethyl)-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 6-imino-11-methyl-7-(oxolan-2-ylmethyl)-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 6-imino-11-methyl-7-(oxolan-2-ylmethyl)-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 RXUKCZLZYJAIKS-LYBHJNIJSA-N. The full InChI is InChI=1S/C23H27N5O3/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/h5,7,11,13,16,24H,2-4,6,8-10,12,14H2,1H3/b24-19+.
What are the key properties of 6-imino-11-methyl-7-(oxolan-2-ylmethyl)-5-(piperidine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
6-imino-11-methyl-7-(oxolan-2-ylmethyl)-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 421.50 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-11-methyl-7-(oxolan-2-ylmethyl)-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 3151317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).