5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine;N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine

C60H51N13S2 — CID 145251239

IUPAC5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine;N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
SMILESC=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccs6)nccc5[nH]4)c3n2)c1)c1ccccc1.C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccs5)nccc4[nH]3)c2n1)CN1CCC(C)C1
InChIInChI=1S/C30H21N7S.C30H30N6S/c1-18(19-6-3-2-4-7-19)33-21-14-20(16-31-17-21)23-9-10-25-29(35-23)30(37-36-25)26-15-22-24(34-26)11-12-32-28(22)27-8-5-13-38-27;1-4-20(18-36-13-11-19(3)17-36)15-21(5-2)23-8-9-25-29(33-23)30(35-34-25)26-16-22-24(32-26)10-12-31-28(22)27-7-6-14-37-27/h2-17,33-34H,1H2,(H,36,37);4-10,12,14-16,19,32H,1,11,13,17-18H2,2-3H3,(H,34,35)/b;20-15+,21-5+
InChIKeyXDCLEUMJCMQKGI-KQNDRFDLSA-N
MW1018.29 g/mol
LogP14.46
Rot. Bonds13

About 5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine;N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine

5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine;N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine (PubChem CID 145251239) has the molecular formula C60H51N13S2 and a molecular weight of 1018.29 g/mol. Its IUPAC name is 5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine;N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

Compound Name5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine;N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
PubChem CID145251239
Molecular FormulaC60H51N13S2
Molecular Weight1018.29 g/mol
Exact Mass1017.38
IUPAC Name5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine;N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
SMILESC=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccs6)nccc5[nH]4)c3n2)c1)c1ccccc1.C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccs5)nccc4[nH]3)c2n1)CN1CCC(C)C1
InChIInChI=1S/C30H21N7S.C30H30N6S/c1-18(19-6-3-2-4-7-19)33-21-14-20(16-31-17-21)23-9-10-25-29(35-23)30(37-36-25)26-15-22-24(34-26)11-12-32-28(22)27-8-5-13-38-27;1-4-20(18-36-13-11-19(3)17-36)15-21(5-2)23-8-9-25-29(33-23)30(35-34-25)26-16-22-24(32-26)10-12-31-28(22)27-7-6-14-37-27/h2-17,33-34H,1H2,(H,36,37);4-10,12,14-16,19,32H,1,11,13,17-18H2,2-3H3,(H,34,35)/b;20-15+,21-5+
InChIKeyXDCLEUMJCMQKGI-KQNDRFDLSA-N
XLogP14.46
TPSA168.66 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.29
LogP ≤ 514.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine;N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine;N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?
The IUPAC name of 5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine;N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine (CID 145251239) is 5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine;N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine.
What is the SMILES notation for 5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine;N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?
The canonical SMILES for 5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine;N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine is C=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccs6)nccc5[nH]4)c3n2)c1)c1ccccc1.C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccs5)nccc4[nH]3)c2n1)CN1CCC(C)C1.
What is the InChIKey of 5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine;N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?
The InChIKey is XDCLEUMJCMQKGI-KQNDRFDLSA-N. The full InChI is InChI=1S/C30H21N7S.C30H30N6S/c1-18(19-6-3-2-4-7-19)33-21-14-20(16-31-17-21)23-9-10-25-29(35-23)30(37-36-25)26-15-22-24(34-26)11-12-32-28(22)27-8-5-13-38-27;1-4-20(18-36-13-11-19(3)17-36)15-21(5-2)23-8-9-25-29(33-23)30(35-34-25)26-16-22-24(32-26)10-12-31-28(22)27-7-6-14-37-27/h2-17,33-34H,1H2,(H,36,37);4-10,12,14-16,19,32H,1,11,13,17-18H2,2-3H3,(H,34,35)/b;20-15+,21-5+.
What are the key properties of 5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine;N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?
5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine;N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine has a molecular weight of 1018.29 g/mol, XLogP of 14.46, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine;N-(1-phenylethenyl)-5-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145251239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).