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

C20H28N4O4 — CID 159185497

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypropyl)-1H-indazole-3-carboxamide;formic acid
SMILESCOCCCc1ccc2[nH]nc(C(=O)N[C@H]3CN4CCC3CC4)c2c1.O=CO
InChIInChI=1S/C19H26N4O2.CH2O2/c1-25-10-2-3-13-4-5-16-15(11-13)18(22-21-16)19(24)20-17-12-23-8-6-14(17)7-9-23;2-1-3/h4-5,11,14,17H,2-3,6-10,12H2,1H3,(H,20,24)(H,21,22);1H,(H,2,3)/t17-;/m0./s1
InChIKeyKNKYVBIJCHOSRV-LMOVPXPDSA-N
MW388.47 g/mol
LogP1.67
Rot. Bonds6

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

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypropyl)-1H-indazole-3-carboxamide;formic acid (PubChem CID 159185497) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypropyl)-1H-indazole-3-carboxamide;formic acid.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypropyl)-1H-indazole-3-carboxamide;formic acid
PubChem CID159185497
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypropyl)-1H-indazole-3-carboxamide;formic acid
SMILESCOCCCc1ccc2[nH]nc(C(=O)N[C@H]3CN4CCC3CC4)c2c1.O=CO
InChIInChI=1S/C19H26N4O2.CH2O2/c1-25-10-2-3-13-4-5-16-15(11-13)18(22-21-16)19(24)20-17-12-23-8-6-14(17)7-9-23;2-1-3/h4-5,11,14,17H,2-3,6-10,12H2,1H3,(H,20,24)(H,21,22);1H,(H,2,3)/t17-;/m0./s1
InChIKeyKNKYVBIJCHOSRV-LMOVPXPDSA-N
XLogP1.67
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(diethylamino)-1H-indazole-3-carboxamide;formic acid
CID 158382484
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-(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
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-bromoethyl)-1H-indazole-3-carboxamide
CID 68600959
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-cyclopropyl-2-sulfanylidenebutyl)-1H-indazole-3-carboxamide
CID 58578112
[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]-6-methoxy-1H-indazole-3-carboxamide;hydrochloride
CID 67229737
[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1H-indazol-5-yl]-benzylcarbamic acid
CID 67230632

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypropyl)-1H-indazole-3-carboxamide;formic acid?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypropyl)-1H-indazole-3-carboxamide;formic acid (CID 159185497) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypropyl)-1H-indazole-3-carboxamide;formic acid.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypropyl)-1H-indazole-3-carboxamide;formic acid?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypropyl)-1H-indazole-3-carboxamide;formic acid is COCCCc1ccc2[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-(3-methoxypropyl)-1H-indazole-3-carboxamide;formic acid?
The InChIKey is KNKYVBIJCHOSRV-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H26N4O2.CH2O2/c1-25-10-2-3-13-4-5-16-15(11-13)18(22-21-16)19(24)20-17-12-23-8-6-14(17)7-9-23;2-1-3/h4-5,11,14,17H,2-3,6-10,12H2,1H3,(H,20,24)(H,21,22);1H,(H,2,3)/t17-;/m0./s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypropyl)-1H-indazole-3-carboxamide;formic acid?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypropyl)-1H-indazole-3-carboxamide;formic acid has a molecular weight of 388.47 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 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-(3-methoxypropyl)-1H-indazole-3-carboxamide;formic acid is sourced from PubChem (CID 159185497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).