(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine

C38H43N5S — CID 145246937

IUPAC(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C(=C/C)C(=C)/C=c1/c(-c2cc3c(-c4ccc(C(=C)C)s4)ccnc3[nH]2)n[nH]/c1=C/C)NC(=C)CC1CCCCC1
InChIInChI=1S/C38H43N5S/c1-8-28(22-29(9-2)40-26(7)21-27-14-12-11-13-15-27)25(6)20-32-33(10-3)42-43-37(32)34-23-31-30(18-19-39-38(31)41-34)36-17-16-35(44-36)24(4)5/h8-10,16-20,22-23,27,40,42H,2,4,6-7,11-15,21H2,1,3,5H3,(H,39,41)/b28-8+,29-22+,32-20+,33-10+
InChIKeyZRZWNNCGSOAJBA-ZEKOBBSKSA-N
MW601.86 g/mol
LogP8.94
Rot. Bonds11

About (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145246937) has the molecular formula C38H43N5S and a molecular weight of 601.86 g/mol. Its IUPAC name is (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine
PubChem CID145246937
Molecular FormulaC38H43N5S
Molecular Weight601.86 g/mol
Exact Mass601.32
IUPAC Name(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C(=C/C)C(=C)/C=c1/c(-c2cc3c(-c4ccc(C(=C)C)s4)ccnc3[nH]2)n[nH]/c1=C/C)NC(=C)CC1CCCCC1
InChIInChI=1S/C38H43N5S/c1-8-28(22-29(9-2)40-26(7)21-27-14-12-11-13-15-27)25(6)20-32-33(10-3)42-43-37(32)34-23-31-30(18-19-39-38(31)41-34)36-17-16-35(44-36)24(4)5/h8-10,16-20,22-23,27,40,42H,2,4,6-7,11-15,21H2,1,3,5H3,(H,39,41)/b28-8+,29-22+,32-20+,33-10+
InChIKeyZRZWNNCGSOAJBA-ZEKOBBSKSA-N
XLogP8.94
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.86
LogP ≤ 58.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine with MolForge

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Related Compounds

(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-(4-piperidin-1-yl-1H-indol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine
CID 145032816
(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine
CID 145246588
(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine
CID 145033113
(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145035100
(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
N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5-ethylidene-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
CID 145246963
(3E,5E)-N-(1-cyclopentylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-indol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine
CID 145254798
N-(4,4-dimethylpent-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
CID 145246830
N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
CID 145246512
(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
1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone
CID 137111043
(3E,5E)-N-(1-cyclopropylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine
CID 145033593

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine?
The IUPAC name of (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine (CID 145246937) is (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine?
The canonical SMILES for (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)C(=C)/C=c1/c(-c2cc3c(-c4ccc(C(=C)C)s4)ccnc3[nH]2)n[nH]/c1=C/C)NC(=C)CC1CCCCC1.
What is the InChIKey of (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine?
The InChIKey is ZRZWNNCGSOAJBA-ZEKOBBSKSA-N. The full InChI is InChI=1S/C38H43N5S/c1-8-28(22-29(9-2)40-26(7)21-27-14-12-11-13-15-27)25(6)20-32-33(10-3)42-43-37(32)34-23-31-30(18-19-39-38(31)41-34)36-17-16-35(44-36)24(4)5/h8-10,16-20,22-23,27,40,42H,2,4,6-7,11-15,21H2,1,3,5H3,(H,39,41)/b28-8+,29-22+,32-20+,33-10+.
What are the key properties of (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine?
(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 601.86 g/mol, XLogP of 8.94, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145246937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).