1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-6-phenylmethoxyindazole-3-carboxamide

C25H30N4O2 — CID 46233634

IUPAC1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-6-phenylmethoxyindazole-3-carboxamide
SMILESCN1[C@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3cc(OCc4ccccc4)ccc13)C2
InChIInChI=1S/C25H30N4O2/c1-28-19-9-6-10-20(28)14-18(13-19)26-25(30)24-22-12-11-21(15-23(22)29(2)27-24)31-16-17-7-4-3-5-8-17/h3-5,7-8,11-12,15,18-20H,6,9-10,13-14,16H2,1-2H3,(H,26,30)/t19-,20-/m0/s1
InChIKeyXHOQYFHYEDPLTL-PMACEKPBSA-N
MW418.54 g/mol
LogP3.90
Rot. Bonds5

About 1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-6-phenylmethoxyindazole-3-carboxamide

1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-6-phenylmethoxyindazole-3-carboxamide (PubChem CID 46233634) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-6-phenylmethoxyindazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-6-phenylmethoxyindazole-3-carboxamide
PubChem CID46233634
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-6-phenylmethoxyindazole-3-carboxamide
SMILESCN1[C@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3cc(OCc4ccccc4)ccc13)C2
InChIInChI=1S/C25H30N4O2/c1-28-19-9-6-10-20(28)14-18(13-19)26-25(30)24-22-12-11-21(15-23(22)29(2)27-24)31-16-17-7-4-3-5-8-17/h3-5,7-8,11-12,15,18-20H,6,9-10,13-14,16H2,1-2H3,(H,26,30)/t19-,20-/m0/s1
InChIKeyXHOQYFHYEDPLTL-PMACEKPBSA-N
XLogP3.90
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-6-phenylmethoxyindazole-3-carboxamide?
The IUPAC name of 1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-6-phenylmethoxyindazole-3-carboxamide (CID 46233634) is 1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-6-phenylmethoxyindazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-6-phenylmethoxyindazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-6-phenylmethoxyindazole-3-carboxamide is CN1[C@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3cc(OCc4ccccc4)ccc13)C2.
What is the InChIKey of 1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-6-phenylmethoxyindazole-3-carboxamide?
The InChIKey is XHOQYFHYEDPLTL-PMACEKPBSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-28-19-9-6-10-20(28)14-18(13-19)26-25(30)24-22-12-11-21(15-23(22)29(2)27-24)31-16-17-7-4-3-5-8-17/h3-5,7-8,11-12,15,18-20H,6,9-10,13-14,16H2,1-2H3,(H,26,30)/t19-,20-/m0/s1.
What are the key properties of 1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-6-phenylmethoxyindazole-3-carboxamide?
1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-6-phenylmethoxyindazole-3-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-6-phenylmethoxyindazole-3-carboxamide is sourced from PubChem (CID 46233634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).