3-[(11-methyl-12-oxo-2,4,11-triazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-2-yl)methyl]-N-(1-methylpyrazol-4-yl)benzamide

C27H22N6O2 — CID 167439567

IUPAC3-[(11-methyl-12-oxo-2,4,11-triazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-2-yl)methyl]-N-(1-methylpyrazol-4-yl)benzamide
SMILESCN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1cccc(C(=O)Nc2cnn(C)c2)c1
InChIInChI=1S/C27H22N6O2/c1-31-16-20(14-29-31)30-26(34)19-7-3-6-17(12-19)15-33-22-10-4-9-21-24(22)23(32(2)27(21)35)13-18-8-5-11-28-25(18)33/h3-14,16H,15H2,1-2H3,(H,30,34)
InChIKeyMVVJWKJEBQFWEI-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.30
Rot. Bonds4

About 3-[(11-methyl-12-oxo-2,4,11-triazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-2-yl)methyl]-N-(1-methylpyrazol-4-yl)benzamide

3-[(11-methyl-12-oxo-2,4,11-triazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-2-yl)methyl]-N-(1-methylpyrazol-4-yl)benzamide (PubChem CID 167439567) has the molecular formula C27H22N6O2 and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-[(11-methyl-12-oxo-2,4,11-triazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-2-yl)methyl]-N-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name3-[(11-methyl-12-oxo-2,4,11-triazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-2-yl)methyl]-N-(1-methylpyrazol-4-yl)benzamide
PubChem CID167439567
Molecular FormulaC27H22N6O2
Molecular Weight462.51 g/mol
Exact Mass462.18
IUPAC Name3-[(11-methyl-12-oxo-2,4,11-triazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-2-yl)methyl]-N-(1-methylpyrazol-4-yl)benzamide
SMILESCN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1cccc(C(=O)Nc2cnn(C)c2)c1
InChIInChI=1S/C27H22N6O2/c1-31-16-20(14-29-31)30-26(34)19-7-3-6-17(12-19)15-33-22-10-4-9-21-24(22)23(32(2)27(21)35)13-18-8-5-11-28-25(18)33/h3-14,16H,15H2,1-2H3,(H,30,34)
InChIKeyMVVJWKJEBQFWEI-UHFFFAOYSA-N
XLogP4.30
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(11-methyl-12-oxo-2,4,11-triazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-2-yl)methyl]-N-(1-methylpyrazol-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(11-methyl-12-oxo-2,4,11-triazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-2-yl)methyl]-N-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of 3-[(11-methyl-12-oxo-2,4,11-triazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-2-yl)methyl]-N-(1-methylpyrazol-4-yl)benzamide (CID 167439567) is 3-[(11-methyl-12-oxo-2,4,11-triazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-2-yl)methyl]-N-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for 3-[(11-methyl-12-oxo-2,4,11-triazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-2-yl)methyl]-N-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for 3-[(11-methyl-12-oxo-2,4,11-triazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-2-yl)methyl]-N-(1-methylpyrazol-4-yl)benzamide is CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1cccc(C(=O)Nc2cnn(C)c2)c1.
What is the InChIKey of 3-[(11-methyl-12-oxo-2,4,11-triazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-2-yl)methyl]-N-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is MVVJWKJEBQFWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O2/c1-31-16-20(14-29-31)30-26(34)19-7-3-6-17(12-19)15-33-22-10-4-9-21-24(22)23(32(2)27(21)35)13-18-8-5-11-28-25(18)33/h3-14,16H,15H2,1-2H3,(H,30,34).
What are the key properties of 3-[(11-methyl-12-oxo-2,4,11-triazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-2-yl)methyl]-N-(1-methylpyrazol-4-yl)benzamide?
3-[(11-methyl-12-oxo-2,4,11-triazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-2-yl)methyl]-N-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 462.51 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(11-methyl-12-oxo-2,4,11-triazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-2-yl)methyl]-N-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 167439567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).