3-[7-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile

C33H38N4O2 — CID 68909557

IUPAC3-[7-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile
SMILESC[C@@H]1CCC[C@H](C)N1CCCOc1ccc2ccc(-c3nn(C4CCCCO4)c4ccc(C#N)cc34)cc2c1
InChIInChI=1S/C33H38N4O2/c1-23-7-5-8-24(2)36(23)16-6-18-38-29-14-13-26-11-12-27(20-28(26)21-29)33-30-19-25(22-34)10-15-31(30)37(35-33)32-9-3-4-17-39-32/h10-15,19-21,23-24,32H,3-9,16-18H2,1-2H3/t23-,24+,32?
InChIKeyJDFJWGZFDCRTSM-OHNATUCJSA-N
MW522.69 g/mol
LogP7.46
Rot. Bonds7

About 3-[7-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile

3-[7-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile (PubChem CID 68909557) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is 3-[7-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile.

Molecular Properties

Compound Name3-[7-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile
PubChem CID68909557
Molecular FormulaC33H38N4O2
Molecular Weight522.69 g/mol
Exact Mass522.30
IUPAC Name3-[7-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile
SMILESC[C@@H]1CCC[C@H](C)N1CCCOc1ccc2ccc(-c3nn(C4CCCCO4)c4ccc(C#N)cc34)cc2c1
InChIInChI=1S/C33H38N4O2/c1-23-7-5-8-24(2)36(23)16-6-18-38-29-14-13-26-11-12-27(20-28(26)21-29)33-30-19-25(22-34)10-15-31(30)37(35-33)32-9-3-4-17-39-32/h10-15,19-21,23-24,32H,3-9,16-18H2,1-2H3/t23-,24+,32?
InChIKeyJDFJWGZFDCRTSM-OHNATUCJSA-N
XLogP7.46
TPSA63.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile?
The IUPAC name of 3-[7-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile (CID 68909557) is 3-[7-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile.
What is the SMILES notation for 3-[7-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile?
The canonical SMILES for 3-[7-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile is C[C@@H]1CCC[C@H](C)N1CCCOc1ccc2ccc(-c3nn(C4CCCCO4)c4ccc(C#N)cc34)cc2c1.
What is the InChIKey of 3-[7-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile?
The InChIKey is JDFJWGZFDCRTSM-OHNATUCJSA-N. The full InChI is InChI=1S/C33H38N4O2/c1-23-7-5-8-24(2)36(23)16-6-18-38-29-14-13-26-11-12-27(20-28(26)21-29)33-30-19-25(22-34)10-15-31(30)37(35-33)32-9-3-4-17-39-32/h10-15,19-21,23-24,32H,3-9,16-18H2,1-2H3/t23-,24+,32?.
What are the key properties of 3-[7-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile?
3-[7-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile has a molecular weight of 522.69 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile is sourced from PubChem (CID 68909557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).