N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(diethylamino)-1H-indazole-3-carboxamide;formic acid

C20H29N5O3 — CID 158382484

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(diethylamino)-1H-indazole-3-carboxamide;formic acid
SMILESCCN(CC)c1ccc2[nH]nc(C(=O)N[C@@H]3CN4CCC3CC4)c2c1.O=CO
InChIInChI=1S/C19H27N5O.CH2O2/c1-3-24(4-2)14-5-6-16-15(11-14)18(22-21-16)19(25)20-17-12-23-9-7-13(17)8-10-23;2-1-3/h5-6,11,13,17H,3-4,7-10,12H2,1-2H3,(H,20,25)(H,21,22);1H,(H,2,3)/t17-;/m1./s1
InChIKeyGVYVJSSLSWWCRV-UNTBIKODSA-N
MW387.48 g/mol
LogP1.93
Rot. Bonds5

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(diethylamino)-1H-indazole-3-carboxamide;formic acid

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(diethylamino)-1H-indazole-3-carboxamide;formic acid (PubChem CID 158382484) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(diethylamino)-1H-indazole-3-carboxamide;formic acid.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(diethylamino)-1H-indazole-3-carboxamide;formic acid
PubChem CID158382484
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(diethylamino)-1H-indazole-3-carboxamide;formic acid
SMILESCCN(CC)c1ccc2[nH]nc(C(=O)N[C@@H]3CN4CCC3CC4)c2c1.O=CO
InChIInChI=1S/C19H27N5O.CH2O2/c1-3-24(4-2)14-5-6-16-15(11-14)18(22-21-16)19(25)20-17-12-23-9-7-13(17)8-10-23;2-1-3/h5-6,11,13,17H,3-4,7-10,12H2,1-2H3,(H,20,25)(H,21,22);1H,(H,2,3)/t17-;/m1./s1
InChIKeyGVYVJSSLSWWCRV-UNTBIKODSA-N
XLogP1.93
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.93
H-Bond Donors ≤ 53
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-[2-oxo-2-(propylamino)ethyl]-1H-indazole-3-carboxamide;formic acid
CID 159353619
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-hydroxy-1H-indazole-3-carboxamide;hydrobromide
CID 67230292
[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]-5-(3-methoxypropyl)-1H-indazole-3-carboxamide;formic acid
CID 159185497
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
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-1H-indazole-3-carboxamide
CID 11544830
[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-oxidoazanium
CID 59293315
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-bromo-4-hydroxy-1H-indazole-3-carboxamide;formic acid
CID 135589797
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 16659708
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-cyclopropyl-2-sulfanylidenebutyl)-1H-indazole-3-carboxamide
CID 58578112
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynyl-1H-indazole-3-carboxamide
CID 73069346

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(diethylamino)-1H-indazole-3-carboxamide;formic acid?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(diethylamino)-1H-indazole-3-carboxamide;formic acid (CID 158382484) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(diethylamino)-1H-indazole-3-carboxamide;formic acid.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(diethylamino)-1H-indazole-3-carboxamide;formic acid?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(diethylamino)-1H-indazole-3-carboxamide;formic acid is CCN(CC)c1ccc2[nH]nc(C(=O)N[C@@H]3CN4CCC3CC4)c2c1.O=CO.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(diethylamino)-1H-indazole-3-carboxamide;formic acid?
The InChIKey is GVYVJSSLSWWCRV-UNTBIKODSA-N. The full InChI is InChI=1S/C19H27N5O.CH2O2/c1-3-24(4-2)14-5-6-16-15(11-14)18(22-21-16)19(25)20-17-12-23-9-7-13(17)8-10-23;2-1-3/h5-6,11,13,17H,3-4,7-10,12H2,1-2H3,(H,20,25)(H,21,22);1H,(H,2,3)/t17-;/m1./s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(diethylamino)-1H-indazole-3-carboxamide;formic acid?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(diethylamino)-1H-indazole-3-carboxamide;formic acid has a molecular weight of 387.48 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(diethylamino)-1H-indazole-3-carboxamide;formic acid is sourced from PubChem (CID 158382484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).