N-[3-(N-cyclopropyl-N-methanimidoyl-N'-methylcarbamimidoyl)cyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide

C23H24N6O — CID 155359164

IUPACN-[3-(N-cyclopropyl-N-methanimidoyl-N'-methylcarbamimidoyl)cyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide
SMILES[H]/N=C/N(/C(=N/C)C1C=C(NC(=O)c2cc(-c3cccnc3)ccn2)C=CC1)C1CC1
InChIInChI=1S/C23H24N6O/c1-25-22(29(15-24)20-7-8-20)17-4-2-6-19(12-17)28-23(30)21-13-16(9-11-27-21)18-5-3-10-26-14-18/h2-3,5-6,9-15,17,20,24H,4,7-8H2,1H3,(H,28,30)/b24-15+,25-22+
InChIKeyNPVKVIFTXMBQNK-HYYQVNHTSA-N
MW400.49 g/mol
LogP3.43
Rot. Bonds6

About N-[3-(N-cyclopropyl-N-methanimidoyl-N'-methylcarbamimidoyl)cyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide

N-[3-(N-cyclopropyl-N-methanimidoyl-N'-methylcarbamimidoyl)cyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide (PubChem CID 155359164) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is N-[3-(N-cyclopropyl-N-methanimidoyl-N'-methylcarbamimidoyl)cyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(N-cyclopropyl-N-methanimidoyl-N'-methylcarbamimidoyl)cyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide
PubChem CID155359164
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC NameN-[3-(N-cyclopropyl-N-methanimidoyl-N'-methylcarbamimidoyl)cyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide
SMILES[H]/N=C/N(/C(=N/C)C1C=C(NC(=O)c2cc(-c3cccnc3)ccn2)C=CC1)C1CC1
InChIInChI=1S/C23H24N6O/c1-25-22(29(15-24)20-7-8-20)17-4-2-6-19(12-17)28-23(30)21-13-16(9-11-27-21)18-5-3-10-26-14-18/h2-3,5-6,9-15,17,20,24H,4,7-8H2,1H3,(H,28,30)/b24-15+,25-22+
InChIKeyNPVKVIFTXMBQNK-HYYQVNHTSA-N
XLogP3.43
TPSA94.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(N-cyclopropyl-N-methanimidoyl-N'-methylcarbamimidoyl)cyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide?
The IUPAC name of N-[3-(N-cyclopropyl-N-methanimidoyl-N'-methylcarbamimidoyl)cyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide (CID 155359164) is N-[3-(N-cyclopropyl-N-methanimidoyl-N'-methylcarbamimidoyl)cyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-(N-cyclopropyl-N-methanimidoyl-N'-methylcarbamimidoyl)cyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide?
The canonical SMILES for N-[3-(N-cyclopropyl-N-methanimidoyl-N'-methylcarbamimidoyl)cyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide is [H]/N=C/N(/C(=N/C)C1C=C(NC(=O)c2cc(-c3cccnc3)ccn2)C=CC1)C1CC1.
What is the InChIKey of N-[3-(N-cyclopropyl-N-methanimidoyl-N'-methylcarbamimidoyl)cyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide?
The InChIKey is NPVKVIFTXMBQNK-HYYQVNHTSA-N. The full InChI is InChI=1S/C23H24N6O/c1-25-22(29(15-24)20-7-8-20)17-4-2-6-19(12-17)28-23(30)21-13-16(9-11-27-21)18-5-3-10-26-14-18/h2-3,5-6,9-15,17,20,24H,4,7-8H2,1H3,(H,28,30)/b24-15+,25-22+.
What are the key properties of N-[3-(N-cyclopropyl-N-methanimidoyl-N'-methylcarbamimidoyl)cyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide?
N-[3-(N-cyclopropyl-N-methanimidoyl-N'-methylcarbamimidoyl)cyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide has a molecular weight of 400.49 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-cyclopropyl-N-methanimidoyl-N'-methylcarbamimidoyl)cyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide is sourced from PubChem (CID 155359164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).