1-(2-methoxyethyl)-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one

C21H31N3O3 — CID 56955243

IUPAC1-(2-methoxyethyl)-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one
SMILESCOCCn1nc([C@H]2CCCN2C(=O)C=C(C)C)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C21H31N3O3/c1-14(2)11-18(26)23-8-6-7-15(23)20-19-16(24(22-20)9-10-27-5)12-21(3,4)13-17(19)25/h11,15H,6-10,12-13H2,1-5H3/t15-/m1/s1
InChIKeyNYCRIWHUCCDZCQ-OAHLLOKOSA-N
MW373.50 g/mol
LogP3.31
Rot. Bonds5

About 1-(2-methoxyethyl)-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one

1-(2-methoxyethyl)-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one (PubChem CID 56955243) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one
PubChem CID56955243
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-(2-methoxyethyl)-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one
SMILESCOCCn1nc([C@H]2CCCN2C(=O)C=C(C)C)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C21H31N3O3/c1-14(2)11-18(26)23-8-6-7-15(23)20-19-16(24(22-20)9-10-27-5)12-21(3,4)13-17(19)25/h11,15H,6-10,12-13H2,1-5H3/t15-/m1/s1
InChIKeyNYCRIWHUCCDZCQ-OAHLLOKOSA-N
XLogP3.31
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one?
The IUPAC name of 1-(2-methoxyethyl)-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one (CID 56955243) is 1-(2-methoxyethyl)-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-(2-methoxyethyl)-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-(2-methoxyethyl)-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one is COCCn1nc([C@H]2CCCN2C(=O)C=C(C)C)c2c1CC(C)(C)CC2=O.
What is the InChIKey of 1-(2-methoxyethyl)-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one?
The InChIKey is NYCRIWHUCCDZCQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-14(2)11-18(26)23-8-6-7-15(23)20-19-16(24(22-20)9-10-27-5)12-21(3,4)13-17(19)25/h11,15H,6-10,12-13H2,1-5H3/t15-/m1/s1.
What are the key properties of 1-(2-methoxyethyl)-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one?
1-(2-methoxyethyl)-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one has a molecular weight of 373.50 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one is sourced from PubChem (CID 56955243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).