[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate

C27H37N5O4 — CID 24821143

IUPAC[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate
SMILESCCc1nn(-c2ccc(C(N)=O)c(NC3CCC(OC(=O)CCN)CC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C27H37N5O4/c1-4-20-25-22(14-27(2,3)15-23(25)33)32(31-20)17-7-10-19(26(29)35)21(13-17)30-16-5-8-18(9-6-16)36-24(34)11-12-28/h7,10,13,16,18,30H,4-6,8-9,11-12,14-15,28H2,1-3H3,(H2,29,35)
InChIKeyFLIMWDBRDVPCKH-UHFFFAOYSA-N
MW495.62 g/mol
LogP3.30
Rot. Bonds8

About [4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate

[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate (PubChem CID 24821143) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is [4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate.

Molecular Properties

Compound Name[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate
PubChem CID24821143
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Name[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate
SMILESCCc1nn(-c2ccc(C(N)=O)c(NC3CCC(OC(=O)CCN)CC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C27H37N5O4/c1-4-20-25-22(14-27(2,3)15-23(25)33)32(31-20)17-7-10-19(26(29)35)21(13-17)30-16-5-8-18(9-6-16)36-24(34)11-12-28/h7,10,13,16,18,30H,4-6,8-9,11-12,14-15,28H2,1-3H3,(H2,29,35)
InChIKeyFLIMWDBRDVPCKH-UHFFFAOYSA-N
XLogP3.30
TPSA142.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate?
The IUPAC name of [4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate (CID 24821143) is [4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate.
What is the SMILES notation for [4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate?
The canonical SMILES for [4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate is CCc1nn(-c2ccc(C(N)=O)c(NC3CCC(OC(=O)CCN)CC3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of [4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate?
The InChIKey is FLIMWDBRDVPCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-4-20-25-22(14-27(2,3)15-23(25)33)32(31-20)17-7-10-19(26(29)35)21(13-17)30-16-5-8-18(9-6-16)36-24(34)11-12-28/h7,10,13,16,18,30H,4-6,8-9,11-12,14-15,28H2,1-3H3,(H2,29,35).
What are the key properties of [4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate?
[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate has a molecular weight of 495.62 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate is sourced from PubChem (CID 24821143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).