8-[methyl-(1-methylpiperidin-4-yl)amino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one

C27H27N5OS — CID 2393302

IUPAC8-[methyl-(1-methylpiperidin-4-yl)amino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
SMILESCc1ccc(-c2csc3nc4c5ccccc5c(N(C)C5CCN(C)CC5)nn4c(=O)c23)cc1
InChIInChI=1S/C27H27N5OS/c1-17-8-10-18(11-9-17)22-16-34-26-23(22)27(33)32-24(28-26)20-6-4-5-7-21(20)25(29-32)31(3)19-12-14-30(2)15-13-19/h4-11,16,19H,12-15H2,1-3H3
InChIKeyIENILGVTWAAVOB-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.96
Rot. Bonds3

About 8-[methyl-(1-methylpiperidin-4-yl)amino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one

8-[methyl-(1-methylpiperidin-4-yl)amino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one (PubChem CID 2393302) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is 8-[methyl-(1-methylpiperidin-4-yl)amino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one.

Molecular Properties

Compound Name8-[methyl-(1-methylpiperidin-4-yl)amino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
PubChem CID2393302
Molecular FormulaC27H27N5OS
Molecular Weight469.61 g/mol
Exact Mass469.19
IUPAC Name8-[methyl-(1-methylpiperidin-4-yl)amino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
SMILESCc1ccc(-c2csc3nc4c5ccccc5c(N(C)C5CCN(C)CC5)nn4c(=O)c23)cc1
InChIInChI=1S/C27H27N5OS/c1-17-8-10-18(11-9-17)22-16-34-26-23(22)27(33)32-24(28-26)20-6-4-5-7-21(20)25(29-32)31(3)19-12-14-30(2)15-13-19/h4-11,16,19H,12-15H2,1-3H3
InChIKeyIENILGVTWAAVOB-UHFFFAOYSA-N
XLogP4.96
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[methyl-(1-methylpiperidin-4-yl)amino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
The IUPAC name of 8-[methyl-(1-methylpiperidin-4-yl)amino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one (CID 2393302) is 8-[methyl-(1-methylpiperidin-4-yl)amino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one.
What is the SMILES notation for 8-[methyl-(1-methylpiperidin-4-yl)amino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
The canonical SMILES for 8-[methyl-(1-methylpiperidin-4-yl)amino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one is Cc1ccc(-c2csc3nc4c5ccccc5c(N(C)C5CCN(C)CC5)nn4c(=O)c23)cc1.
What is the InChIKey of 8-[methyl-(1-methylpiperidin-4-yl)amino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
The InChIKey is IENILGVTWAAVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS/c1-17-8-10-18(11-9-17)22-16-34-26-23(22)27(33)32-24(28-26)20-6-4-5-7-21(20)25(29-32)31(3)19-12-14-30(2)15-13-19/h4-11,16,19H,12-15H2,1-3H3.
What are the key properties of 8-[methyl-(1-methylpiperidin-4-yl)amino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
8-[methyl-(1-methylpiperidin-4-yl)amino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one has a molecular weight of 469.61 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[methyl-(1-methylpiperidin-4-yl)amino]-13-(4-methylphenyl)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one is sourced from PubChem (CID 2393302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).