1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanamine;N-[(1-methylindazol-5-yl)methyl]formamide

C21H35N5O3 — CID 170613167

IUPAC1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanamine;N-[(1-methylindazol-5-yl)methyl]formamide
SMILESCC(C)(C)CC(=O)N1CCC(O)C1.CN.Cn1ncc2cc(CNC=O)ccc21
InChIInChI=1S/C10H11N3O.C10H19NO2.CH5N/c1-13-10-3-2-8(5-11-7-14)4-9(10)6-12-13;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-2/h2-4,6-7H,5H2,1H3,(H,11,14);8,12H,4-7H2,1-3H3;2H2,1H3
InChIKeyIMYLNEFMIQVDAD-UHFFFAOYSA-N
MW405.54 g/mol
LogP1.41
Rot. Bonds4

About 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanamine;N-[(1-methylindazol-5-yl)methyl]formamide

1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanamine;N-[(1-methylindazol-5-yl)methyl]formamide (PubChem CID 170613167) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanamine;N-[(1-methylindazol-5-yl)methyl]formamide.

Molecular Properties

Compound Name1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanamine;N-[(1-methylindazol-5-yl)methyl]formamide
PubChem CID170613167
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC Name1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanamine;N-[(1-methylindazol-5-yl)methyl]formamide
SMILESCC(C)(C)CC(=O)N1CCC(O)C1.CN.Cn1ncc2cc(CNC=O)ccc21
InChIInChI=1S/C10H11N3O.C10H19NO2.CH5N/c1-13-10-3-2-8(5-11-7-14)4-9(10)6-12-13;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-2/h2-4,6-7H,5H2,1H3,(H,11,14);8,12H,4-7H2,1-3H3;2H2,1H3
InChIKeyIMYLNEFMIQVDAD-UHFFFAOYSA-N
XLogP1.41
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

azane;ethane;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]formamide
CID 166459667
ethane;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine
CID 171073112
butanamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 155706714
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429
N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-N,N,3,3-tetramethyl-5-oxopentanamide
CID 170613108
ethane;N-[(4-ethynylphenyl)methyl]formamide;hydrazine;5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentanenitrile
CID 170613697
ethane;1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-methylmethanamine
CID 153375524
N-[[2-(difluoromethoxy)-4-ethynylphenyl]methyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 170613704
ethane;ethenamine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 157028597
potassium;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanolate
CID 155707609
1-(1-methylindazol-5-yl)pyrrolidin-3-ol
CID 151995234
1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 170568688

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanamine;N-[(1-methylindazol-5-yl)methyl]formamide?
The IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanamine;N-[(1-methylindazol-5-yl)methyl]formamide (CID 170613167) is 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanamine;N-[(1-methylindazol-5-yl)methyl]formamide.
What is the SMILES notation for 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanamine;N-[(1-methylindazol-5-yl)methyl]formamide?
The canonical SMILES for 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanamine;N-[(1-methylindazol-5-yl)methyl]formamide is CC(C)(C)CC(=O)N1CCC(O)C1.CN.Cn1ncc2cc(CNC=O)ccc21.
What is the InChIKey of 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanamine;N-[(1-methylindazol-5-yl)methyl]formamide?
The InChIKey is IMYLNEFMIQVDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O.C10H19NO2.CH5N/c1-13-10-3-2-8(5-11-7-14)4-9(10)6-12-13;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-2/h2-4,6-7H,5H2,1H3,(H,11,14);8,12H,4-7H2,1-3H3;2H2,1H3.
What are the key properties of 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanamine;N-[(1-methylindazol-5-yl)methyl]formamide?
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanamine;N-[(1-methylindazol-5-yl)methyl]formamide has a molecular weight of 405.54 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanamine;N-[(1-methylindazol-5-yl)methyl]formamide is sourced from PubChem (CID 170613167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).