N-[(E)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]pyridine-4-carboxamide

C16H21N5O — CID 6342846

IUPACN-[(E)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]pyridine-4-carboxamide
SMILESCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccncc1)C2
InChIInChI=1S/C16H21N5O/c1-16-10-20-6-7-21(11-16)9-13(8-20)14(16)18-19-15(22)12-2-4-17-5-3-12/h2-5,13H,6-11H2,1H3,(H,19,22)/b18-14+
InChIKeyZHHOBFBPINDCCJ-NBVRZTHBSA-N
MW299.38 g/mol
LogP0.43
Rot. Bonds2

About N-[(E)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]pyridine-4-carboxamide

N-[(E)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]pyridine-4-carboxamide (PubChem CID 6342846) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is N-[(E)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]pyridine-4-carboxamide
PubChem CID6342846
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC NameN-[(E)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]pyridine-4-carboxamide
SMILESCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccncc1)C2
InChIInChI=1S/C16H21N5O/c1-16-10-20-6-7-21(11-16)9-13(8-20)14(16)18-19-15(22)12-2-4-17-5-3-12/h2-5,13H,6-11H2,1H3,(H,19,22)/b18-14+
InChIKeyZHHOBFBPINDCCJ-NBVRZTHBSA-N
XLogP0.43
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]pyridine-4-carboxamide with MolForge

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Related Compounds

4-fluoro-N-[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide
CID 3675444
N-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]pyridine-4-carboxamide
CID 5356472
N-[(Z)-[(1S,4S,6S)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pyridine-4-carboxamide
CID 5418618
N-[(E)-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-ylidene]amino]pyridine-4-carboxamide
CID 15316996
N-(1,3-dithiolan-2-ylideneamino)pyridine-4-carboxamide
CID 1280746
N-(cyclohexylideneamino)pyridine-4-carboxamide
CID 27256
ethyl 4-(pyridine-4-carbonylhydrazinylidene)piperidine-1-carboxylate
CID 5236956
N-[(Z)-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridine-4-carboxamide
CID 98390251
N-[(E)-1-pyridin-4-ylethylideneamino]pyridine-4-carboxamide
CID 5402716
N-[(4-carbamoyl-2,5-dioxopyrrolidin-3-ylidene)amino]pyridine-4-carboxamide
CID 3605149
N-[(E)-[(1R,7aR)-1-(furan-3-yl)-4,7a-dimethyl-3-oxo-6,7-dihydro-1H-2-benzofuran-5-ylidene]amino]pyridine-4-carboxamide
CID 71480113
methyl 2-[(4Z,5R)-2-oxo-4-(pyridine-4-carbonylhydrazinylidene)-1,3-thiazolidin-5-yl]acetate
CID 135879100

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]pyridine-4-carboxamide (CID 6342846) is N-[(E)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]pyridine-4-carboxamide is CC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccncc1)C2.
What is the InChIKey of N-[(E)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]pyridine-4-carboxamide?
The InChIKey is ZHHOBFBPINDCCJ-NBVRZTHBSA-N. The full InChI is InChI=1S/C16H21N5O/c1-16-10-20-6-7-21(11-16)9-13(8-20)14(16)18-19-15(22)12-2-4-17-5-3-12/h2-5,13H,6-11H2,1H3,(H,19,22)/b18-14+.
What are the key properties of N-[(E)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]pyridine-4-carboxamide?
N-[(E)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]pyridine-4-carboxamide has a molecular weight of 299.38 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]pyridine-4-carboxamide is sourced from PubChem (CID 6342846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).