1-O-[1-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]ethyl] 4-O-(propylamino) (E)-but-2-enedioate

C24H26N4O4 — CID 174685770

IUPAC1-O-[1-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]ethyl] 4-O-(propylamino) (E)-but-2-enedioate
SMILESCCCNOC(=O)/C=C/C(=O)OC(C)c1ccc(-c2ccc3[nH]ncc3c2C2CC2)nc1
InChIInChI=1S/C24H26N4O4/c1-3-12-27-32-23(30)11-10-22(29)31-15(2)17-6-8-20(25-13-17)18-7-9-21-19(14-26-28-21)24(18)16-4-5-16/h6-11,13-16,27H,3-5,12H2,1-2H3,(H,26,28)/b11-10+
InChIKeyPDPCTUNGXUHZQW-ZHACJKMWSA-N
MW434.50 g/mol
LogP4.12
Rot. Bonds9

About 1-O-[1-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]ethyl] 4-O-(propylamino) (E)-but-2-enedioate

1-O-[1-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]ethyl] 4-O-(propylamino) (E)-but-2-enedioate (PubChem CID 174685770) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-O-[1-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]ethyl] 4-O-(propylamino) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[1-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]ethyl] 4-O-(propylamino) (E)-but-2-enedioate
PubChem CID174685770
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name1-O-[1-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]ethyl] 4-O-(propylamino) (E)-but-2-enedioate
SMILESCCCNOC(=O)/C=C/C(=O)OC(C)c1ccc(-c2ccc3[nH]ncc3c2C2CC2)nc1
InChIInChI=1S/C24H26N4O4/c1-3-12-27-32-23(30)11-10-22(29)31-15(2)17-6-8-20(25-13-17)18-7-9-21-19(14-26-28-21)24(18)16-4-5-16/h6-11,13-16,27H,3-5,12H2,1-2H3,(H,26,28)/b11-10+
InChIKeyPDPCTUNGXUHZQW-ZHACJKMWSA-N
XLogP4.12
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-O-[1-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]ethyl] 4-O-(propylamino) (E)-but-2-enedioate with MolForge

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Related Compounds

propylamino 2-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]propane-1-sulfonate
CID 174673926
3-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]pentan-3-amine
CID 54669968
2-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]propan-2-amine;trihydrochloride
CID 23134645
4-cyclopropyl-5-methylsulfanyl-1H-indazole
CID 167157837
ethyl 4-(5-methyl-1H-indazol-4-yl)-2-oxocyclohexane-1-carboxylate
CID 139388584
1-[4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]butan-1-one
CID 159207842
2-[6-[4-(cyclopropylmethoxy)-1H-indazol-5-yl]-3-pyridinyl]propan-2-amine
CID 11163064
trans-(1R,3R)-3-[(4-methyl-1H-indazol-5-yl)oxy]-N-propylcyclohexan-1-amine
CID 69435918
3-[6-(4-ethoxy-1H-indazol-5-yl)-3-pyridinyl]pentan-3-amine;trihydrochloride
CID 23134608
N-[(1R,3S)-3-[(4-ethyl-1H-indazol-5-yl)oxy]cyclohexyl]propanamide
CID 69431824
benzyl N-[(7R)-8-oxo-9-propan-2-yl-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]carbamate
CID 59732012
2-methyl-N-[4-[(4-methyl-1H-indazol-5-yl)oxy]cyclohexyl]propanamide
CID 18447107

Frequently Asked Questions

What is the IUPAC name of 1-O-[1-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]ethyl] 4-O-(propylamino) (E)-but-2-enedioate?
The IUPAC name of 1-O-[1-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]ethyl] 4-O-(propylamino) (E)-but-2-enedioate (CID 174685770) is 1-O-[1-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]ethyl] 4-O-(propylamino) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[1-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]ethyl] 4-O-(propylamino) (E)-but-2-enedioate?
The canonical SMILES for 1-O-[1-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]ethyl] 4-O-(propylamino) (E)-but-2-enedioate is CCCNOC(=O)/C=C/C(=O)OC(C)c1ccc(-c2ccc3[nH]ncc3c2C2CC2)nc1.
What is the InChIKey of 1-O-[1-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]ethyl] 4-O-(propylamino) (E)-but-2-enedioate?
The InChIKey is PDPCTUNGXUHZQW-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-3-12-27-32-23(30)11-10-22(29)31-15(2)17-6-8-20(25-13-17)18-7-9-21-19(14-26-28-21)24(18)16-4-5-16/h6-11,13-16,27H,3-5,12H2,1-2H3,(H,26,28)/b11-10+.
What are the key properties of 1-O-[1-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]ethyl] 4-O-(propylamino) (E)-but-2-enedioate?
1-O-[1-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]ethyl] 4-O-(propylamino) (E)-but-2-enedioate has a molecular weight of 434.50 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[1-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]ethyl] 4-O-(propylamino) (E)-but-2-enedioate is sourced from PubChem (CID 174685770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).