3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1H-indazole-5-carboxamide

C31H35N5O3 — CID 86711000

IUPAC3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1H-indazole-5-carboxamide
SMILESCN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NCc5ccccc5N5CCOCC5)cc34)cc2)CC1
InChIInChI=1S/C31H35N5O3/c1-35-14-12-26(13-15-35)39-25-9-6-22(7-10-25)30-27-20-23(8-11-28(27)33-34-30)31(37)32-21-24-4-2-3-5-29(24)36-16-18-38-19-17-36/h2-11,20,26H,12-19,21H2,1H3,(H,32,37)(H,33,34)
InChIKeyFADPUPZGLIBQAW-UHFFFAOYSA-N
MW525.65 g/mol
LogP4.47
Rot. Bonds7

About 3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1H-indazole-5-carboxamide

3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1H-indazole-5-carboxamide (PubChem CID 86711000) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1H-indazole-5-carboxamide
PubChem CID86711000
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1H-indazole-5-carboxamide
SMILESCN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NCc5ccccc5N5CCOCC5)cc34)cc2)CC1
InChIInChI=1S/C31H35N5O3/c1-35-14-12-26(13-15-35)39-25-9-6-22(7-10-25)30-27-20-23(8-11-28(27)33-34-30)31(37)32-21-24-4-2-3-5-29(24)36-16-18-38-19-17-36/h2-11,20,26H,12-19,21H2,1H3,(H,32,37)(H,33,34)
InChIKeyFADPUPZGLIBQAW-UHFFFAOYSA-N
XLogP4.47
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1H-indazole-5-carboxamide?
The IUPAC name of 3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1H-indazole-5-carboxamide (CID 86711000) is 3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1H-indazole-5-carboxamide is CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NCc5ccccc5N5CCOCC5)cc34)cc2)CC1.
What is the InChIKey of 3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1H-indazole-5-carboxamide?
The InChIKey is FADPUPZGLIBQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-35-14-12-26(13-15-35)39-25-9-6-22(7-10-25)30-27-20-23(8-11-28(27)33-34-30)31(37)32-21-24-4-2-3-5-29(24)36-16-18-38-19-17-36/h2-11,20,26H,12-19,21H2,1H3,(H,32,37)(H,33,34).
What are the key properties of 3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1H-indazole-5-carboxamide?
3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1H-indazole-5-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 86711000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).