3-[4-[(1S,5S)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide

C32H37N5O2 — CID 118735398

IUPAC3-[4-[(1S,5S)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CCC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1
InChIInChI=1S/C32H37N5O2/c1-20(2)16-30(29-8-3-4-15-33-29)34-32(39)22-11-14-28-27(17-22)31(36-35-28)21-9-12-23(13-10-21)37-24-6-5-7-25(37)19-26(38)18-24/h3-4,8-15,17,20,24-26,30,38H,5-7,16,18-19H2,1-2H3,(H,34,39)(H,35,36)/t24-,25-,30-/m0/s1
InChIKeyGBAHUNGQGRGJAX-QRQMUESOSA-N
MW523.68 g/mol
LogP6.02
Rot. Bonds7

About 3-[4-[(1S,5S)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide

3-[4-[(1S,5S)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide (PubChem CID 118735398) has the molecular formula C32H37N5O2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 3-[4-[(1S,5S)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[(1S,5S)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide
PubChem CID118735398
Molecular FormulaC32H37N5O2
Molecular Weight523.68 g/mol
Exact Mass523.29
IUPAC Name3-[4-[(1S,5S)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CCC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1
InChIInChI=1S/C32H37N5O2/c1-20(2)16-30(29-8-3-4-15-33-29)34-32(39)22-11-14-28-27(17-22)31(36-35-28)21-9-12-23(13-10-21)37-24-6-5-7-25(37)19-26(38)18-24/h3-4,8-15,17,20,24-26,30,38H,5-7,16,18-19H2,1-2H3,(H,34,39)(H,35,36)/t24-,25-,30-/m0/s1
InChIKeyGBAHUNGQGRGJAX-QRQMUESOSA-N
XLogP6.02
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(1S,5S)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S,5S)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide?
The IUPAC name of 3-[4-[(1S,5S)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide (CID 118735398) is 3-[4-[(1S,5S)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[4-[(1S,5S)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[4-[(1S,5S)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide is CC(C)C[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CCC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1.
What is the InChIKey of 3-[4-[(1S,5S)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide?
The InChIKey is GBAHUNGQGRGJAX-QRQMUESOSA-N. The full InChI is InChI=1S/C32H37N5O2/c1-20(2)16-30(29-8-3-4-15-33-29)34-32(39)22-11-14-28-27(17-22)31(36-35-28)21-9-12-23(13-10-21)37-24-6-5-7-25(37)19-26(38)18-24/h3-4,8-15,17,20,24-26,30,38H,5-7,16,18-19H2,1-2H3,(H,34,39)(H,35,36)/t24-,25-,30-/m0/s1.
What are the key properties of 3-[4-[(1S,5S)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide?
3-[4-[(1S,5S)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide has a molecular weight of 523.68 g/mol, XLogP of 6.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S,5S)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]phenyl]-N-[(1S)-3-methyl-1-pyridin-2-ylbutyl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 118735398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).