N-[5-[4-iodobutyl(methyl)amino]-1H-pyrido[2,3-c]pyridazin-6-yl]cycloundecanecarboxamide

C24H36IN5O — CID 176544595

IUPACN-[5-[4-iodobutyl(methyl)amino]-1H-pyrido[2,3-c]pyridazin-6-yl]cycloundecanecarboxamide
SMILESCN(CCCCI)c1c(NC(=O)C2CCCCCCCCCC2)cnc2c1C=C=NN2
InChIInChI=1S/C24H36IN5O/c1-30(17-11-10-15-25)22-20-14-16-27-29-23(20)26-18-21(22)28-24(31)19-12-8-6-4-2-3-5-7-9-13-19/h14,18-19H,2-13,15,17H2,1H3,(H,26,29)(H,28,31)
InChIKeyOMUUZOOOEIMXGH-UHFFFAOYSA-N
MW537.49 g/mol
LogP6.23
Rot. Bonds7

About N-[5-[4-iodobutyl(methyl)amino]-1H-pyrido[2,3-c]pyridazin-6-yl]cycloundecanecarboxamide

N-[5-[4-iodobutyl(methyl)amino]-1H-pyrido[2,3-c]pyridazin-6-yl]cycloundecanecarboxamide (PubChem CID 176544595) has the molecular formula C24H36IN5O and a molecular weight of 537.49 g/mol. Its IUPAC name is N-[5-[4-iodobutyl(methyl)amino]-1H-pyrido[2,3-c]pyridazin-6-yl]cycloundecanecarboxamide.

Molecular Properties

Compound NameN-[5-[4-iodobutyl(methyl)amino]-1H-pyrido[2,3-c]pyridazin-6-yl]cycloundecanecarboxamide
PubChem CID176544595
Molecular FormulaC24H36IN5O
Molecular Weight537.49 g/mol
Exact Mass537.20
IUPAC NameN-[5-[4-iodobutyl(methyl)amino]-1H-pyrido[2,3-c]pyridazin-6-yl]cycloundecanecarboxamide
SMILESCN(CCCCI)c1c(NC(=O)C2CCCCCCCCCC2)cnc2c1C=C=NN2
InChIInChI=1S/C24H36IN5O/c1-30(17-11-10-15-25)22-20-14-16-27-29-23(20)26-18-21(22)28-24(31)19-12-8-6-4-2-3-5-7-9-13-19/h14,18-19H,2-13,15,17H2,1H3,(H,26,29)(H,28,31)
InChIKeyOMUUZOOOEIMXGH-UHFFFAOYSA-N
XLogP6.23
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[7-[4-iodobutyl(methyl)amino]thieno[3,2-b]pyridin-6-yl]cyclononanecarboxamide
CID 129310472
N-[2-[(dimethylamino)methyl]phenyl]cyclohexanecarboxamide
CID 31969965
N-(4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)cyclononanecarboxamide
CID 135213240
N-(4-iodobutyl)cyclooctanecarboxamide
CID 106846142
N-[6-[benzyl(methyl)amino]-3-pyridinyl]cyclohexanecarboxamide
CID 113011955
N-(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)cyclohexanecarboxamide
CID 53494031
N-[6-(butanoylamino)-4-methyl-3-pyridinyl]cyclohexanecarboxamide
CID 1452762
N-[5-(butylamino)-2-pyridinyl]cyclohexanecarboxamide
CID 113023958
N-(4-cyclooctyl-1H-pyrazolo[3,4-b]pyridin-5-yl)cyclononanecarboxamide
CID 146616155
N-[5-[butyl(methyl)amino]-2-pyridinyl]cyclopropanecarboxamide
CID 113030505
N-(4-cyclononyl-1H-pyrrolo[2,3-b]pyridin-5-yl)cycloundecanecarboxamide
CID 149314243
N-(2-methoxy-5-methyl-3-pyridinyl)cyclopentanecarboxamide
CID 71983272

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-iodobutyl(methyl)amino]-1H-pyrido[2,3-c]pyridazin-6-yl]cycloundecanecarboxamide?
The IUPAC name of N-[5-[4-iodobutyl(methyl)amino]-1H-pyrido[2,3-c]pyridazin-6-yl]cycloundecanecarboxamide (CID 176544595) is N-[5-[4-iodobutyl(methyl)amino]-1H-pyrido[2,3-c]pyridazin-6-yl]cycloundecanecarboxamide.
What is the SMILES notation for N-[5-[4-iodobutyl(methyl)amino]-1H-pyrido[2,3-c]pyridazin-6-yl]cycloundecanecarboxamide?
The canonical SMILES for N-[5-[4-iodobutyl(methyl)amino]-1H-pyrido[2,3-c]pyridazin-6-yl]cycloundecanecarboxamide is CN(CCCCI)c1c(NC(=O)C2CCCCCCCCCC2)cnc2c1C=C=NN2.
What is the InChIKey of N-[5-[4-iodobutyl(methyl)amino]-1H-pyrido[2,3-c]pyridazin-6-yl]cycloundecanecarboxamide?
The InChIKey is OMUUZOOOEIMXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36IN5O/c1-30(17-11-10-15-25)22-20-14-16-27-29-23(20)26-18-21(22)28-24(31)19-12-8-6-4-2-3-5-7-9-13-19/h14,18-19H,2-13,15,17H2,1H3,(H,26,29)(H,28,31).
What are the key properties of N-[5-[4-iodobutyl(methyl)amino]-1H-pyrido[2,3-c]pyridazin-6-yl]cycloundecanecarboxamide?
N-[5-[4-iodobutyl(methyl)amino]-1H-pyrido[2,3-c]pyridazin-6-yl]cycloundecanecarboxamide has a molecular weight of 537.49 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-iodobutyl(methyl)amino]-1H-pyrido[2,3-c]pyridazin-6-yl]cycloundecanecarboxamide is sourced from PubChem (CID 176544595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).