4-[3-[(3S)-3-(2-phenylethylamino)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-2-yl]benzamide

C28H33N5O2 — CID 146597631

IUPAC4-[3-[(3S)-3-(2-phenylethylamino)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-2-yl]benzamide
SMILESNC(=O)c1ccc(-n2nc3c(c2C(=O)N2CCC[C@H](NCCc4ccccc4)C2)CCCC3)cc1
InChIInChI=1S/C28H33N5O2/c29-27(34)21-12-14-23(15-13-21)33-26(24-10-4-5-11-25(24)31-33)28(35)32-18-6-9-22(19-32)30-17-16-20-7-2-1-3-8-20/h1-3,7-8,12-15,22,30H,4-6,9-11,16-19H2,(H2,29,34)/t22-/m0/s1
InChIKeyTXCZLXILFRMXMT-QFIPXVFZSA-N
MW471.61 g/mol
LogP3.29
Rot. Bonds7

About 4-[3-[(3S)-3-(2-phenylethylamino)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-2-yl]benzamide

4-[3-[(3S)-3-(2-phenylethylamino)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-2-yl]benzamide (PubChem CID 146597631) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 4-[3-[(3S)-3-(2-phenylethylamino)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[3-[(3S)-3-(2-phenylethylamino)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-2-yl]benzamide
PubChem CID146597631
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name4-[3-[(3S)-3-(2-phenylethylamino)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-2-yl]benzamide
SMILESNC(=O)c1ccc(-n2nc3c(c2C(=O)N2CCC[C@H](NCCc4ccccc4)C2)CCCC3)cc1
InChIInChI=1S/C28H33N5O2/c29-27(34)21-12-14-23(15-13-21)33-26(24-10-4-5-11-25(24)31-33)28(35)32-18-6-9-22(19-32)30-17-16-20-7-2-1-3-8-20/h1-3,7-8,12-15,22,30H,4-6,9-11,16-19H2,(H2,29,34)/t22-/m0/s1
InChIKeyTXCZLXILFRMXMT-QFIPXVFZSA-N
XLogP3.29
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-[(3S)-3-(2-phenylethylamino)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-2-yl]benzamide with MolForge

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Related Compounds

[5-(benzylamino)-2-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 155554287
[1-ethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164558
phenyl-[4-(2-phenylethylamino)piperidin-1-yl]methanone
CID 142654870
4-(3-methylpiperidine-1-carbonyl)-N-(2-phenylethyl)benzamide
CID 109047837
[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488015
benzyl 3-(2-aminoethylamino)piperidine-1-carboxylate;dihydrochloride
CID 68753675
tert-butyl (3R)-3-(3-phenylpropylamino)piperidine-1-carboxylate
CID 175261637
(3-anilinopiperidin-1-yl)-(4-morpholin-4-ylphenyl)methanone
CID 24792021
[5-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 155552895
1-[3-(benzylamino)piperidin-1-yl]ethanone
CID 83993665
4-[(3S)-3-hydroxypiperidine-1-carbonyl]benzamide
CID 93040598
4-(2-phenylethyl)benzamide
CID 23130460

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3S)-3-(2-phenylethylamino)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-2-yl]benzamide?
The IUPAC name of 4-[3-[(3S)-3-(2-phenylethylamino)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-2-yl]benzamide (CID 146597631) is 4-[3-[(3S)-3-(2-phenylethylamino)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-2-yl]benzamide.
What is the SMILES notation for 4-[3-[(3S)-3-(2-phenylethylamino)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-2-yl]benzamide?
The canonical SMILES for 4-[3-[(3S)-3-(2-phenylethylamino)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-2-yl]benzamide is NC(=O)c1ccc(-n2nc3c(c2C(=O)N2CCC[C@H](NCCc4ccccc4)C2)CCCC3)cc1.
What is the InChIKey of 4-[3-[(3S)-3-(2-phenylethylamino)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-2-yl]benzamide?
The InChIKey is TXCZLXILFRMXMT-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33N5O2/c29-27(34)21-12-14-23(15-13-21)33-26(24-10-4-5-11-25(24)31-33)28(35)32-18-6-9-22(19-32)30-17-16-20-7-2-1-3-8-20/h1-3,7-8,12-15,22,30H,4-6,9-11,16-19H2,(H2,29,34)/t22-/m0/s1.
What are the key properties of 4-[3-[(3S)-3-(2-phenylethylamino)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-2-yl]benzamide?
4-[3-[(3S)-3-(2-phenylethylamino)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-2-yl]benzamide has a molecular weight of 471.61 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3S)-3-(2-phenylethylamino)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-2-yl]benzamide is sourced from PubChem (CID 146597631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).