1-(4-aminobutyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

C22H33N5O3 — CID 70969964

IUPAC1-(4-aminobutyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CCCCN)c2ccccc12)C(=O)N1CCC(O)C1
InChIInChI=1S/C22H33N5O3/c1-22(2,3)19(21(30)26-13-10-15(28)14-26)24-20(29)18-16-8-4-5-9-17(16)27(25-18)12-7-6-11-23/h4-5,8-9,15,19,28H,6-7,10-14,23H2,1-3H3,(H,24,29)
InChIKeyTUAQBFTUYAHVNP-UHFFFAOYSA-N
MW415.54 g/mol
LogP1.51
Rot. Bonds7

About 1-(4-aminobutyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

1-(4-aminobutyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (PubChem CID 70969964) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-(4-aminobutyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-aminobutyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
PubChem CID70969964
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Name1-(4-aminobutyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CCCCN)c2ccccc12)C(=O)N1CCC(O)C1
InChIInChI=1S/C22H33N5O3/c1-22(2,3)19(21(30)26-13-10-15(28)14-26)24-20(29)18-16-8-4-5-9-17(16)27(25-18)12-7-6-11-23/h4-5,8-9,15,19,28H,6-7,10-14,23H2,1-3H3,(H,24,29)
InChIKeyTUAQBFTUYAHVNP-UHFFFAOYSA-N
XLogP1.51
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The IUPAC name of 1-(4-aminobutyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (CID 70969964) is 1-(4-aminobutyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-(4-aminobutyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The canonical SMILES for 1-(4-aminobutyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(CCCCN)c2ccccc12)C(=O)N1CCC(O)C1.
What is the InChIKey of 1-(4-aminobutyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The InChIKey is TUAQBFTUYAHVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-22(2,3)19(21(30)26-13-10-15(28)14-26)24-20(29)18-16-8-4-5-9-17(16)27(25-18)12-7-6-11-23/h4-5,8-9,15,19,28H,6-7,10-14,23H2,1-3H3,(H,24,29).
What are the key properties of 1-(4-aminobutyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
1-(4-aminobutyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 70969964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).