3-(hydroxymethyl)-N-[(7S)-1-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzamide

C18H23N3O3 — CID 164634531

IUPAC3-(hydroxymethyl)-N-[(7S)-1-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzamide
SMILESCOCCn1ncc2c1[C@@H](NC(=O)c1cccc(CO)c1)CCC2
InChIInChI=1S/C18H23N3O3/c1-24-9-8-21-17-15(11-19-21)6-3-7-16(17)20-18(23)14-5-2-4-13(10-14)12-22/h2,4-5,10-11,16,22H,3,6-9,12H2,1H3,(H,20,23)/t16-/m0/s1
InChIKeyBETIJDYXDAUERO-INIZCTEOSA-N
MW329.40 g/mol
LogP1.83
Rot. Bonds6

About 3-(hydroxymethyl)-N-[(7S)-1-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzamide

3-(hydroxymethyl)-N-[(7S)-1-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzamide (PubChem CID 164634531) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-[(7S)-1-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-[(7S)-1-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzamide
PubChem CID164634531
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name3-(hydroxymethyl)-N-[(7S)-1-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzamide
SMILESCOCCn1ncc2c1[C@@H](NC(=O)c1cccc(CO)c1)CCC2
InChIInChI=1S/C18H23N3O3/c1-24-9-8-21-17-15(11-19-21)6-3-7-16(17)20-18(23)14-5-2-4-13(10-14)12-22/h2,4-5,10-11,16,22H,3,6-9,12H2,1H3,(H,20,23)/t16-/m0/s1
InChIKeyBETIJDYXDAUERO-INIZCTEOSA-N
XLogP1.83
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-[(7S)-1-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzamide?
The IUPAC name of 3-(hydroxymethyl)-N-[(7S)-1-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzamide (CID 164634531) is 3-(hydroxymethyl)-N-[(7S)-1-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-[(7S)-1-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzamide?
The canonical SMILES for 3-(hydroxymethyl)-N-[(7S)-1-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzamide is COCCn1ncc2c1[C@@H](NC(=O)c1cccc(CO)c1)CCC2.
What is the InChIKey of 3-(hydroxymethyl)-N-[(7S)-1-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzamide?
The InChIKey is BETIJDYXDAUERO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-24-9-8-21-17-15(11-19-21)6-3-7-16(17)20-18(23)14-5-2-4-13(10-14)12-22/h2,4-5,10-11,16,22H,3,6-9,12H2,1H3,(H,20,23)/t16-/m0/s1.
What are the key properties of 3-(hydroxymethyl)-N-[(7S)-1-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzamide?
3-(hydroxymethyl)-N-[(7S)-1-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzamide has a molecular weight of 329.40 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-[(7S)-1-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]benzamide is sourced from PubChem (CID 164634531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).