4-N-[1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]cyclohexane-1,4-diamine

C26H33N5O — CID 167224000

IUPAC4-N-[1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]cyclohexane-1,4-diamine
SMILESC=C(C)/C(=C(/C)OC)c1cnc2nc(NC3CCC(N)CC3)n(Cc3ccccc3)c2c1
InChIInChI=1S/C26H33N5O/c1-17(2)24(18(3)32-4)20-14-23-25(28-15-20)30-26(29-22-12-10-21(27)11-13-22)31(23)16-19-8-6-5-7-9-19/h5-9,14-15,21-22H,1,10-13,16,27H2,2-4H3,(H,28,29,30)/b24-18+
InChIKeyKEIQFVFNJGKFAS-HKOYGPOVSA-N
MW431.58 g/mol
LogP5.11
Rot. Bonds7

About 4-N-[1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]cyclohexane-1,4-diamine

4-N-[1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]cyclohexane-1,4-diamine (PubChem CID 167224000) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-N-[1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]cyclohexane-1,4-diamine
PubChem CID167224000
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC Name4-N-[1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]cyclohexane-1,4-diamine
SMILESC=C(C)/C(=C(/C)OC)c1cnc2nc(NC3CCC(N)CC3)n(Cc3ccccc3)c2c1
InChIInChI=1S/C26H33N5O/c1-17(2)24(18(3)32-4)20-14-23-25(28-15-20)30-26(29-22-12-10-21(27)11-13-22)31(23)16-19-8-6-5-7-9-19/h5-9,14-15,21-22H,1,10-13,16,27H2,2-4H3,(H,28,29,30)/b24-18+
InChIKeyKEIQFVFNJGKFAS-HKOYGPOVSA-N
XLogP5.11
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-N-[1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]cyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]cyclohexane-1,4-diamine (CID 167224000) is 4-N-[1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]cyclohexane-1,4-diamine is C=C(C)/C(=C(/C)OC)c1cnc2nc(NC3CCC(N)CC3)n(Cc3ccccc3)c2c1.
What is the InChIKey of 4-N-[1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is KEIQFVFNJGKFAS-HKOYGPOVSA-N. The full InChI is InChI=1S/C26H33N5O/c1-17(2)24(18(3)32-4)20-14-23-25(28-15-20)30-26(29-22-12-10-21(27)11-13-22)31(23)16-19-8-6-5-7-9-19/h5-9,14-15,21-22H,1,10-13,16,27H2,2-4H3,(H,28,29,30)/b24-18+.
What are the key properties of 4-N-[1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]cyclohexane-1,4-diamine?
4-N-[1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 431.58 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 167224000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).