N-[9-[(2-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-prop-2-enylindazole-3-carboxamide

C26H30N4O3 — CID 67845997

IUPACN-[9-[(2-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-prop-2-enylindazole-3-carboxamide
SMILESC=CCn1nc(C(=O)NC2CC3COCC(C2)N3Cc2ccccc2OC)c2ccccc21
InChIInChI=1S/C26H30N4O3/c1-3-12-30-23-10-6-5-9-22(23)25(28-30)26(31)27-19-13-20-16-33-17-21(14-19)29(20)15-18-8-4-7-11-24(18)32-2/h3-11,19-21H,1,12-17H2,2H3,(H,27,31)
InChIKeyQZXPXFVWZKMVFD-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.39
Rot. Bonds7

About N-[9-[(2-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-prop-2-enylindazole-3-carboxamide

N-[9-[(2-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-prop-2-enylindazole-3-carboxamide (PubChem CID 67845997) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[9-[(2-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-prop-2-enylindazole-3-carboxamide.

Molecular Properties

Compound NameN-[9-[(2-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-prop-2-enylindazole-3-carboxamide
PubChem CID67845997
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC NameN-[9-[(2-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-prop-2-enylindazole-3-carboxamide
SMILESC=CCn1nc(C(=O)NC2CC3COCC(C2)N3Cc2ccccc2OC)c2ccccc21
InChIInChI=1S/C26H30N4O3/c1-3-12-30-23-10-6-5-9-22(23)25(28-30)26(31)27-19-13-20-16-33-17-21(14-19)29(20)15-18-8-4-7-11-24(18)32-2/h3-11,19-21H,1,12-17H2,2H3,(H,27,31)
InChIKeyQZXPXFVWZKMVFD-UHFFFAOYSA-N
XLogP3.39
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-N-[(1R,5S)-9-[(2-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide
CID 67846066
1-(3-methylbut-2-enyl)-N-[9-[[4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide
CID 67845902
N-[(1R,5S)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-methylindazole-3-carboxamide
CID 67845877
1-cyclopropyl-N-[(1R,5S)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide
CID 67846044
N-[9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide
CID 139648324
N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(2-methylpropyl)indazole-3-carboxamide
CID 67671600
N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-[(E)-prop-1-enyl]indazole-3-carboxamide
CID 139648322
N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-prop-1-enylindazole-3-carboxamide
CID 67845979
1-(cyclopropylmethyl)-N-[9-[(3-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide
CID 67846101
2-methoxy-N-[(1R,5R)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 98110383
5-chloro-N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(3-methylbut-2-enyl)indazole-3-carboxamide
CID 67846005
1-[(2S)-butan-2-yl]-N-[(1S,5R)-9-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide
CID 67673528

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-prop-2-enylindazole-3-carboxamide?
The IUPAC name of N-[9-[(2-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-prop-2-enylindazole-3-carboxamide (CID 67845997) is N-[9-[(2-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-prop-2-enylindazole-3-carboxamide.
What is the SMILES notation for N-[9-[(2-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-prop-2-enylindazole-3-carboxamide?
The canonical SMILES for N-[9-[(2-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-prop-2-enylindazole-3-carboxamide is C=CCn1nc(C(=O)NC2CC3COCC(C2)N3Cc2ccccc2OC)c2ccccc21.
What is the InChIKey of N-[9-[(2-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-prop-2-enylindazole-3-carboxamide?
The InChIKey is QZXPXFVWZKMVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-3-12-30-23-10-6-5-9-22(23)25(28-30)26(31)27-19-13-20-16-33-17-21(14-19)29(20)15-18-8-4-7-11-24(18)32-2/h3-11,19-21H,1,12-17H2,2H3,(H,27,31).
What are the key properties of N-[9-[(2-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-prop-2-enylindazole-3-carboxamide?
N-[9-[(2-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-prop-2-enylindazole-3-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-prop-2-enylindazole-3-carboxamide is sourced from PubChem (CID 67845997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).