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

C27H29N5O3 — CID 3934703

IUPAC5-(4-benzylpiperidine-1-carbonyl)-7-(2-hydroxyethyl)-6-imino-11-methyl-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(Cc3ccccc3)CC2)cc2c(=O)n3cccc(C)c3nc2n1CCO
InChIInChI=1S/C27H29N5O3/c1-18-6-5-11-32-24(18)29-25-22(27(32)35)17-21(23(28)31(25)14-15-33)26(34)30-12-9-20(10-13-30)16-19-7-3-2-4-8-19/h2-8,11,17,20,28,33H,9-10,12-16H2,1H3/b28-23-
InChIKeyKNZKMSMDFKLBBS-NFFVHWSESA-N
MW471.56 g/mol
LogP2.52
Rot. Bonds5

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

5-(4-benzylpiperidine-1-carbonyl)-7-(2-hydroxyethyl)-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 3934703) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 5-(4-benzylpiperidine-1-carbonyl)-7-(2-hydroxyethyl)-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name5-(4-benzylpiperidine-1-carbonyl)-7-(2-hydroxyethyl)-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID3934703
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name5-(4-benzylpiperidine-1-carbonyl)-7-(2-hydroxyethyl)-6-imino-11-methyl-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(Cc3ccccc3)CC2)cc2c(=O)n3cccc(C)c3nc2n1CCO
InChIInChI=1S/C27H29N5O3/c1-18-6-5-11-32-24(18)29-25-22(27(32)35)17-21(23(28)31(25)14-15-33)26(34)30-12-9-20(10-13-30)16-19-7-3-2-4-8-19/h2-8,11,17,20,28,33H,9-10,12-16H2,1H3/b28-23-
InChIKeyKNZKMSMDFKLBBS-NFFVHWSESA-N
XLogP2.52
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(4-benzylpiperidine-1-carbonyl)-7-(2-hydroxyethyl)-6-imino-11-methyl-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-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
5-(4-benzylpiperidine-1-carbonyl)-6-(3-methoxypropyl)-10-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 4905087
6-imino-11-methyl-5-(4-methylpiperazine-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 5065248
ethyl 1-[6-imino-7-(2-methoxyethyl)-11-methyl-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 3649213
ethyl 1-(7-ethyl-6-imino-11-methyl-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 18822510
6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-5-(4-methylpiperazine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3257164
5-(3,5-dimethylpiperidine-1-carbonyl)-6-imino-7-(2-methoxyethyl)-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3975097
6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 4510683
ethyl 1-(6-imino-7,11-dimethyl-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 3807857
6-imino-N,11-dimethyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1283812
7-benzyl-6-imino-11-methyl-2-oxo-N-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3743585
N-cyclopentyl-6-imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151423

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidine-1-carbonyl)-7-(2-hydroxyethyl)-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The IUPAC name of 5-(4-benzylpiperidine-1-carbonyl)-7-(2-hydroxyethyl)-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 3934703) is 5-(4-benzylpiperidine-1-carbonyl)-7-(2-hydroxyethyl)-6-imino-11-methyl-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 5-(4-benzylpiperidine-1-carbonyl)-7-(2-hydroxyethyl)-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The canonical SMILES for 5-(4-benzylpiperidine-1-carbonyl)-7-(2-hydroxyethyl)-6-imino-11-methyl-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(Cc3ccccc3)CC2)cc2c(=O)n3cccc(C)c3nc2n1CCO.
What is the InChIKey of 5-(4-benzylpiperidine-1-carbonyl)-7-(2-hydroxyethyl)-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is KNZKMSMDFKLBBS-NFFVHWSESA-N. The full InChI is InChI=1S/C27H29N5O3/c1-18-6-5-11-32-24(18)29-25-22(27(32)35)17-21(23(28)31(25)14-15-33)26(34)30-12-9-20(10-13-30)16-19-7-3-2-4-8-19/h2-8,11,17,20,28,33H,9-10,12-16H2,1H3/b28-23-.
What are the key properties of 5-(4-benzylpiperidine-1-carbonyl)-7-(2-hydroxyethyl)-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
5-(4-benzylpiperidine-1-carbonyl)-7-(2-hydroxyethyl)-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 471.56 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperidine-1-carbonyl)-7-(2-hydroxyethyl)-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 3934703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).