N-benzyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide

C27H22N4O2 — CID 71601634

IUPACN-benzyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide
SMILESCn1cc(-c2cnc3ccc4ccc(CC(=O)NCc5ccccc5)cc4c(=O)c3c2)cn1
InChIInChI=1S/C27H22N4O2/c1-31-17-22(16-30-31)21-13-24-25(28-15-21)10-9-20-8-7-19(11-23(20)27(24)33)12-26(32)29-14-18-5-3-2-4-6-18/h2-11,13,15-17H,12,14H2,1H3,(H,29,32)
InChIKeyDAOPPXODFZKNTO-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.01
Rot. Bonds5

About N-benzyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide

N-benzyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide (PubChem CID 71601634) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-benzyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide
PubChem CID71601634
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC NameN-benzyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide
SMILESCn1cc(-c2cnc3ccc4ccc(CC(=O)NCc5ccccc5)cc4c(=O)c3c2)cn1
InChIInChI=1S/C27H22N4O2/c1-31-17-22(16-30-31)21-13-24-25(28-15-21)10-9-20-8-7-19(11-23(20)27(24)33)12-26(32)29-14-18-5-3-2-4-6-18/h2-11,13,15-17H,12,14H2,1H3,(H,29,32)
InChIKeyDAOPPXODFZKNTO-UHFFFAOYSA-N
XLogP4.01
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-benzyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide?
The IUPAC name of N-benzyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide (CID 71601634) is N-benzyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide?
The canonical SMILES for N-benzyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide is Cn1cc(-c2cnc3ccc4ccc(CC(=O)NCc5ccccc5)cc4c(=O)c3c2)cn1.
What is the InChIKey of N-benzyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide?
The InChIKey is DAOPPXODFZKNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2/c1-31-17-22(16-30-31)21-13-24-25(28-15-21)10-9-20-8-7-19(11-23(20)27(24)33)12-26(32)29-14-18-5-3-2-4-6-18/h2-11,13,15-17H,12,14H2,1H3,(H,29,32).
What are the key properties of N-benzyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide?
N-benzyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide has a molecular weight of 434.50 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]acetamide is sourced from PubChem (CID 71601634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).