5-[2-(1-cyclopropylethylideneamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]imino]propyl]phenyl]methyl]-3H-isoindol-1-one

C48H41N9O2 — CID 90743477

IUPAC5-[2-(1-cyclopropylethylideneamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]imino]propyl]phenyl]methyl]-3H-isoindol-1-one
SMILESCC(Cc1cccc(CN2Cc3cc(-c4cccn5nc(N=C(C)C6CC6)nc45)ccc3C2=O)c1)=Nc1nc2c(-c3ccc(OCc4ccccc4)cc3)cccn2n1
InChIInChI=1S/C48H41N9O2/c1-31(49-47-51-44-41(13-7-23-56(44)53-47)37-17-20-40(21-18-37)59-30-33-9-4-3-5-10-33)25-34-11-6-12-35(26-34)28-55-29-39-27-38(19-22-43(39)46(55)58)42-14-8-24-57-45(42)52-48(54-57)50-32(2)36-15-16-36/h3-14,17-24,26-27,36H,15-16,25,28-30H2,1-2H3
InChIKeyBRRVZXGAHNSCSQ-UHFFFAOYSA-N
MW775.92 g/mol
LogP9.68
Rot. Bonds12

About 5-[2-(1-cyclopropylethylideneamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]imino]propyl]phenyl]methyl]-3H-isoindol-1-one

5-[2-(1-cyclopropylethylideneamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]imino]propyl]phenyl]methyl]-3H-isoindol-1-one (PubChem CID 90743477) has the molecular formula C48H41N9O2 and a molecular weight of 775.92 g/mol. Its IUPAC name is 5-[2-(1-cyclopropylethylideneamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]imino]propyl]phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[2-(1-cyclopropylethylideneamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]imino]propyl]phenyl]methyl]-3H-isoindol-1-one
PubChem CID90743477
Molecular FormulaC48H41N9O2
Molecular Weight775.92 g/mol
Exact Mass775.34
IUPAC Name5-[2-(1-cyclopropylethylideneamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]imino]propyl]phenyl]methyl]-3H-isoindol-1-one
SMILESCC(Cc1cccc(CN2Cc3cc(-c4cccn5nc(N=C(C)C6CC6)nc45)ccc3C2=O)c1)=Nc1nc2c(-c3ccc(OCc4ccccc4)cc3)cccn2n1
InChIInChI=1S/C48H41N9O2/c1-31(49-47-51-44-41(13-7-23-56(44)53-47)37-17-20-40(21-18-37)59-30-33-9-4-3-5-10-33)25-34-11-6-12-35(26-34)28-55-29-39-27-38(19-22-43(39)46(55)58)42-14-8-24-57-45(42)52-48(54-57)50-32(2)36-15-16-36/h3-14,17-24,26-27,36H,15-16,25,28-30H2,1-2H3
InChIKeyBRRVZXGAHNSCSQ-UHFFFAOYSA-N
XLogP9.68
TPSA114.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.92
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[2-(1-cyclopropylethylideneamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]imino]propyl]phenyl]methyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-cyclopropylethylideneamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]imino]propyl]phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 5-[2-(1-cyclopropylethylideneamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]imino]propyl]phenyl]methyl]-3H-isoindol-1-one (CID 90743477) is 5-[2-(1-cyclopropylethylideneamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]imino]propyl]phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-[2-(1-cyclopropylethylideneamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]imino]propyl]phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-[2-(1-cyclopropylethylideneamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]imino]propyl]phenyl]methyl]-3H-isoindol-1-one is CC(Cc1cccc(CN2Cc3cc(-c4cccn5nc(N=C(C)C6CC6)nc45)ccc3C2=O)c1)=Nc1nc2c(-c3ccc(OCc4ccccc4)cc3)cccn2n1.
What is the InChIKey of 5-[2-(1-cyclopropylethylideneamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]imino]propyl]phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is BRRVZXGAHNSCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41N9O2/c1-31(49-47-51-44-41(13-7-23-56(44)53-47)37-17-20-40(21-18-37)59-30-33-9-4-3-5-10-33)25-34-11-6-12-35(26-34)28-55-29-39-27-38(19-22-43(39)46(55)58)42-14-8-24-57-45(42)52-48(54-57)50-32(2)36-15-16-36/h3-14,17-24,26-27,36H,15-16,25,28-30H2,1-2H3.
What are the key properties of 5-[2-(1-cyclopropylethylideneamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]imino]propyl]phenyl]methyl]-3H-isoindol-1-one?
5-[2-(1-cyclopropylethylideneamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]imino]propyl]phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 775.92 g/mol, XLogP of 9.68, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-cyclopropylethylideneamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]imino]propyl]phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 90743477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).