N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-oxo-2-(propylamino)ethyl]-1H-indazole-3-carboxamide;formic acid

C21H29N5O4 — CID 159353619

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-oxo-2-(propylamino)ethyl]-1H-indazole-3-carboxamide;formic acid
SMILESCCCNC(=O)Cc1ccc2[nH]nc(C(=O)N[C@H]3CN4CCC3CC4)c2c1.O=CO
InChIInChI=1S/C20H27N5O2.CH2O2/c1-2-7-21-18(26)11-13-3-4-16-15(10-13)19(24-23-16)20(27)22-17-12-25-8-5-14(17)6-9-25;2-1-3/h3-4,10,14,17H,2,5-9,11-12H2,1H3,(H,21,26)(H,22,27)(H,23,24);1H,(H,2,3)/t17-;/m0./s1
InChIKeyLHQHBQUNGYIQNR-LMOVPXPDSA-N
MW415.49 g/mol
LogP1.16
Rot. Bonds6

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-oxo-2-(propylamino)ethyl]-1H-indazole-3-carboxamide;formic acid

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-oxo-2-(propylamino)ethyl]-1H-indazole-3-carboxamide;formic acid (PubChem CID 159353619) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-oxo-2-(propylamino)ethyl]-1H-indazole-3-carboxamide;formic acid.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-oxo-2-(propylamino)ethyl]-1H-indazole-3-carboxamide;formic acid
PubChem CID159353619
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-oxo-2-(propylamino)ethyl]-1H-indazole-3-carboxamide;formic acid
SMILESCCCNC(=O)Cc1ccc2[nH]nc(C(=O)N[C@H]3CN4CCC3CC4)c2c1.O=CO
InChIInChI=1S/C20H27N5O2.CH2O2/c1-2-7-21-18(26)11-13-3-4-16-15(10-13)19(24-23-16)20(27)22-17-12-25-8-5-14(17)6-9-25;2-1-3/h3-4,10,14,17H,2,5-9,11-12H2,1H3,(H,21,26)(H,22,27)(H,23,24);1H,(H,2,3)/t17-;/m0./s1
InChIKeyLHQHBQUNGYIQNR-LMOVPXPDSA-N
XLogP1.16
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypropyl)-1H-indazole-3-carboxamide;formic acid
CID 159185497
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(diethylamino)-1H-indazole-3-carboxamide;formic acid
CID 158382484
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-cyclopropyl-2-sulfanylidenebutyl)-1H-indazole-3-carboxamide
CID 58578112
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-hydroxy-1H-indazole-3-carboxamide;hydrobromide
CID 67230292
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-1H-indazole-3-carboxamide
CID 67230913
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-1H-indazole-3-carboxamide
CID 11544830
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(hydroxyamino)-1H-indazole-3-carboxamide
CID 91108211
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-1H-indazole-3-carboxamide
CID 66636210
[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-oxidoazanium
CID 59293315
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-bromoethyl)-1H-indazole-3-carboxamide
CID 68600959
[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-benzylcarbamic acid
CID 67230632
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 16659708

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-oxo-2-(propylamino)ethyl]-1H-indazole-3-carboxamide;formic acid?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-oxo-2-(propylamino)ethyl]-1H-indazole-3-carboxamide;formic acid (CID 159353619) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-oxo-2-(propylamino)ethyl]-1H-indazole-3-carboxamide;formic acid.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-oxo-2-(propylamino)ethyl]-1H-indazole-3-carboxamide;formic acid?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-oxo-2-(propylamino)ethyl]-1H-indazole-3-carboxamide;formic acid is CCCNC(=O)Cc1ccc2[nH]nc(C(=O)N[C@H]3CN4CCC3CC4)c2c1.O=CO.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-oxo-2-(propylamino)ethyl]-1H-indazole-3-carboxamide;formic acid?
The InChIKey is LHQHBQUNGYIQNR-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H27N5O2.CH2O2/c1-2-7-21-18(26)11-13-3-4-16-15(10-13)19(24-23-16)20(27)22-17-12-25-8-5-14(17)6-9-25;2-1-3/h3-4,10,14,17H,2,5-9,11-12H2,1H3,(H,21,26)(H,22,27)(H,23,24);1H,(H,2,3)/t17-;/m0./s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-oxo-2-(propylamino)ethyl]-1H-indazole-3-carboxamide;formic acid?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-oxo-2-(propylamino)ethyl]-1H-indazole-3-carboxamide;formic acid has a molecular weight of 415.49 g/mol, XLogP of 1.16, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-oxo-2-(propylamino)ethyl]-1H-indazole-3-carboxamide;formic acid is sourced from PubChem (CID 159353619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).