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

C27H29N5O2 — CID 18822570

IUPAC6-imino-11-methyl-7-[(4-methylphenyl)methyl]-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)n3cccc(C)c3nc2n1Cc1ccc(C)cc1
InChIInChI=1S/C27H29N5O2/c1-17-6-8-20(9-7-17)16-32-23(28)21(26(33)30-13-10-18(2)11-14-30)15-22-25(32)29-24-19(3)5-4-12-31(24)27(22)34/h4-9,12,15,18,28H,10-11,13-14,16H2,1-3H3/b28-23+
InChIKeySNADFSCZENLGPY-WEMUOSSPSA-N
MW455.56 g/mol
LogP3.67
Rot. Bonds3

About 6-imino-11-methyl-7-[(4-methylphenyl)methyl]-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-11-methyl-7-[(4-methylphenyl)methyl]-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 18822570) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 6-imino-11-methyl-7-[(4-methylphenyl)methyl]-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-11-methyl-7-[(4-methylphenyl)methyl]-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 CID18822570
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name6-imino-11-methyl-7-[(4-methylphenyl)methyl]-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)n3cccc(C)c3nc2n1Cc1ccc(C)cc1
InChIInChI=1S/C27H29N5O2/c1-17-6-8-20(9-7-17)16-32-23(28)21(26(33)30-13-10-18(2)11-14-30)15-22-25(32)29-24-19(3)5-4-12-31(24)27(22)34/h4-9,12,15,18,28H,10-11,13-14,16H2,1-3H3/b28-23+
InChIKeySNADFSCZENLGPY-WEMUOSSPSA-N
XLogP3.67
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.67
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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Related Compounds

6-imino-11-methyl-5-(4-methylpiperidine-1-carbonyl)-7-octyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 18822485
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
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
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-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
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-(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-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-11-methyl-7-(2-morpholin-4-ylethyl)-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 18822490
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
6-imino-11-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-[(4-methylphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822165
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

Frequently Asked Questions

What is the IUPAC name of 6-imino-11-methyl-7-[(4-methylphenyl)methyl]-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-11-methyl-7-[(4-methylphenyl)methyl]-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 18822570) is 6-imino-11-methyl-7-[(4-methylphenyl)methyl]-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-11-methyl-7-[(4-methylphenyl)methyl]-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-11-methyl-7-[(4-methylphenyl)methyl]-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)n3cccc(C)c3nc2n1Cc1ccc(C)cc1.
What is the InChIKey of 6-imino-11-methyl-7-[(4-methylphenyl)methyl]-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 SNADFSCZENLGPY-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-17-6-8-20(9-7-17)16-32-23(28)21(26(33)30-13-10-18(2)11-14-30)15-22-25(32)29-24-19(3)5-4-12-31(24)27(22)34/h4-9,12,15,18,28H,10-11,13-14,16H2,1-3H3/b28-23+.
What are the key properties of 6-imino-11-methyl-7-[(4-methylphenyl)methyl]-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-11-methyl-7-[(4-methylphenyl)methyl]-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 455.56 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-11-methyl-7-[(4-methylphenyl)methyl]-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 18822570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).