4-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-prop-2-enylindazole-3-carboxamide

C20H27N5O — CID 67877251

IUPAC4-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-prop-2-enylindazole-3-carboxamide
SMILESC=CCn1nc(C(N)=O)c2c(C3CC4CN(C)CC(C3)N4C)cccc21
InChIInChI=1S/C20H27N5O/c1-4-8-25-17-7-5-6-16(18(17)19(22-25)20(21)26)13-9-14-11-23(2)12-15(10-13)24(14)3/h4-7,13-15H,1,8-12H2,2-3H3,(H2,21,26)
InChIKeyZTZPAYSGRRLYQR-UHFFFAOYSA-N
MW353.47 g/mol
LogP1.81
Rot. Bonds4

About 4-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-prop-2-enylindazole-3-carboxamide

4-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-prop-2-enylindazole-3-carboxamide (PubChem CID 67877251) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-prop-2-enylindazole-3-carboxamide.

Molecular Properties

Compound Name4-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-prop-2-enylindazole-3-carboxamide
PubChem CID67877251
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name4-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-prop-2-enylindazole-3-carboxamide
SMILESC=CCn1nc(C(N)=O)c2c(C3CC4CN(C)CC(C3)N4C)cccc21
InChIInChI=1S/C20H27N5O/c1-4-8-25-17-7-5-6-16(18(17)19(22-25)20(21)26)13-9-14-11-23(2)12-15(10-13)24(14)3/h4-7,13-15H,1,8-12H2,2-3H3,(H2,21,26)
InChIKeyZTZPAYSGRRLYQR-UHFFFAOYSA-N
XLogP1.81
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indazole-3-carboxamide;hydrochloride
CID 175745176
3-carbamoyl-4-cyclohexylindazole-1-carboxylic acid
CID 156503098
2-hydroxy-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide
CID 143770547
4-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-1-methylindazole-3-carboxamide
CID 172713911
N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-[(4-nitrophenyl)methyl]indazole-3-carboxamide
CID 54317429
(NZ)-N-[1-(1-prop-2-enylindazol-3-yl)ethylidene]hydroxylamine
CID 135977941
6-hydroxy-11-prop-2-enyl-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 59837824
4-(1-azabicyclo[2.2.2]octan-3-yl)-1-thiophen-3-ylindazole-3-carboxamide
CID 90031046
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-4-oxo-1-propylcinnoline-3-carboxylate
CID 15232969
(6aR,9R)-N-[ethyl(methyl)carbamoyl]-4-methyl-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 89200297
N-[9-[(2-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-prop-2-enylindazole-3-carboxamide
CID 67845997
N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-prop-2-enylindazole-3-carboxamide
CID 18695482

Frequently Asked Questions

What is the IUPAC name of 4-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-prop-2-enylindazole-3-carboxamide?
The IUPAC name of 4-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-prop-2-enylindazole-3-carboxamide (CID 67877251) is 4-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-prop-2-enylindazole-3-carboxamide.
What is the SMILES notation for 4-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-prop-2-enylindazole-3-carboxamide?
The canonical SMILES for 4-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-prop-2-enylindazole-3-carboxamide is C=CCn1nc(C(N)=O)c2c(C3CC4CN(C)CC(C3)N4C)cccc21.
What is the InChIKey of 4-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-prop-2-enylindazole-3-carboxamide?
The InChIKey is ZTZPAYSGRRLYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-4-8-25-17-7-5-6-16(18(17)19(22-25)20(21)26)13-9-14-11-23(2)12-15(10-13)24(14)3/h4-7,13-15H,1,8-12H2,2-3H3,(H2,21,26).
What are the key properties of 4-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-prop-2-enylindazole-3-carboxamide?
4-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-prop-2-enylindazole-3-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-prop-2-enylindazole-3-carboxamide is sourced from PubChem (CID 67877251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).