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

C24H37N3O2 — CID 56955135

IUPAC1-hexyl-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one
SMILESCCCCCCn1nc([C@H]2CCCN2C(=O)C=C(C)C)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C24H37N3O2/c1-6-7-8-9-13-27-19-15-24(4,5)16-20(28)22(19)23(25-27)18-11-10-12-26(18)21(29)14-17(2)3/h14,18H,6-13,15-16H2,1-5H3/t18-/m1/s1
InChIKeyVOAMRLHURQIUOS-GOSISDBHSA-N
MW399.58 g/mol
LogP5.25
Rot. Bonds7

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

1-hexyl-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one (PubChem CID 56955135) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-hexyl-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-hexyl-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one
PubChem CID56955135
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC Name1-hexyl-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one
SMILESCCCCCCn1nc([C@H]2CCCN2C(=O)C=C(C)C)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C24H37N3O2/c1-6-7-8-9-13-27-19-15-24(4,5)16-20(28)22(19)23(25-27)18-11-10-12-26(18)21(29)14-17(2)3/h14,18H,6-13,15-16H2,1-5H3/t18-/m1/s1
InChIKeyVOAMRLHURQIUOS-GOSISDBHSA-N
XLogP5.25
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one?
The IUPAC name of 1-hexyl-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one (CID 56955135) is 1-hexyl-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-hexyl-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-hexyl-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one is CCCCCCn1nc([C@H]2CCCN2C(=O)C=C(C)C)c2c1CC(C)(C)CC2=O.
What is the InChIKey of 1-hexyl-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one?
The InChIKey is VOAMRLHURQIUOS-GOSISDBHSA-N. The full InChI is InChI=1S/C24H37N3O2/c1-6-7-8-9-13-27-19-15-24(4,5)16-20(28)22(19)23(25-27)18-11-10-12-26(18)21(29)14-17(2)3/h14,18H,6-13,15-16H2,1-5H3/t18-/m1/s1.
What are the key properties of 1-hexyl-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one?
1-hexyl-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one has a molecular weight of 399.58 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one is sourced from PubChem (CID 56955135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).