(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine

C33H36N8 — CID 145247776

IUPAC(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-n5cnc(C)c5)nccc4[nH]3)n[nH]c2cn1)NC(=C)CC1CCCCC1
InChIInChI=1S/C33H36N8/c1-5-24(15-25(6-2)37-21(3)14-23-10-8-7-9-11-23)29-16-26-31(18-35-29)39-40-32(26)30-17-27-28(38-30)12-13-34-33(27)41-19-22(4)36-20-41/h5-6,12-13,15-20,23,37-38H,2-3,7-11,14H2,1,4H3,(H,39,40)/b24-5+,25-15+
InChIKeyQSNDWOGXUBLCGP-KYVBTELVSA-N
MW544.71 g/mol
LogP7.54
Rot. Bonds9

About (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145247776) has the molecular formula C33H36N8 and a molecular weight of 544.71 g/mol. Its IUPAC name is (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine
PubChem CID145247776
Molecular FormulaC33H36N8
Molecular Weight544.71 g/mol
Exact Mass544.31
IUPAC Name(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-n5cnc(C)c5)nccc4[nH]3)n[nH]c2cn1)NC(=C)CC1CCCCC1
InChIInChI=1S/C33H36N8/c1-5-24(15-25(6-2)37-21(3)14-23-10-8-7-9-11-23)29-16-26-31(18-35-29)39-40-32(26)30-17-27-28(38-30)12-13-34-33(27)41-19-22(4)36-20-41/h5-6,12-13,15-20,23,37-38H,2-3,7-11,14H2,1,4H3,(H,39,40)/b24-5+,25-15+
InChIKeyQSNDWOGXUBLCGP-KYVBTELVSA-N
XLogP7.54
TPSA100.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.71
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine with MolForge

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Related Compounds

(3E,5E)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine
CID 145246109
(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145252773
(3E,5E,6E,8E)-N-(3-cyclohexylprop-1-en-2-yl)-5-ethylidene-6-methyl-8-[4-methylidene-3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]octa-1,3,6-trien-3-amine
CID 145250980
1-N,1-N-dimethyl-2-N-[(3E,5E)-5-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-yl]prop-2-ene-1,2-diamine
CID 145246163
3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridine
CID 137110908
2-[5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-1H-indazol-3-yl]-4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridine
CID 145252276
(3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine
CID 145247839
2-[5-[(2E,4Z)-5-(cyclohexylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridine
CID 145252238
(Z)-N-ethenyl-2-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine
CID 145252382
(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145034407
(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145248226
N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 137114318

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine?
The IUPAC name of (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine (CID 145247776) is (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine?
The canonical SMILES for (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-n5cnc(C)c5)nccc4[nH]3)n[nH]c2cn1)NC(=C)CC1CCCCC1.
What is the InChIKey of (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine?
The InChIKey is QSNDWOGXUBLCGP-KYVBTELVSA-N. The full InChI is InChI=1S/C33H36N8/c1-5-24(15-25(6-2)37-21(3)14-23-10-8-7-9-11-23)29-16-26-31(18-35-29)39-40-32(26)30-17-27-28(38-30)12-13-34-33(27)41-19-22(4)36-20-41/h5-6,12-13,15-20,23,37-38H,2-3,7-11,14H2,1,4H3,(H,39,40)/b24-5+,25-15+.
What are the key properties of (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine?
(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 544.71 g/mol, XLogP of 7.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145247776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).