(2S,3R)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H27N3O3 — CID 94137013

IUPAC(2S,3R)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)N[C@@H]1CCCc2c1cnn2C(C)(C)C
InChIInChI=1S/C21H27N3O3/c1-13-19(27-18-11-6-5-10-17(18)26-13)20(25)23-15-8-7-9-16-14(15)12-22-24(16)21(2,3)4/h5-6,10-13,15,19H,7-9H2,1-4H3,(H,23,25)/t13-,15+,19+/m0/s1
InChIKeyAJRJPDOTPFXMDR-ZBQZNYHESA-N
MW369.47 g/mol
LogP3.36
Rot. Bonds2

About (2S,3R)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2S,3R)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 94137013) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (2S,3R)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID94137013
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(2S,3R)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)N[C@@H]1CCCc2c1cnn2C(C)(C)C
InChIInChI=1S/C21H27N3O3/c1-13-19(27-18-11-6-5-10-17(18)26-13)20(25)23-15-8-7-9-16-14(15)12-22-24(16)21(2,3)4/h5-6,10-13,15,19H,7-9H2,1-4H3,(H,23,25)/t13-,15+,19+/m0/s1
InChIKeyAJRJPDOTPFXMDR-ZBQZNYHESA-N
XLogP3.36
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-2-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51729980
N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-[cyclohexyl(methyl)amino]acetamide
CID 94380801
N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 94379747
(5S)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 94606900
2-[acetyl(methyl)amino]-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide
CID 94669068
2-[acetyl(methyl)amino]-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide
CID 94669069
N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 124742117
N-cyclopentyl-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46698192
(2S)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
CID 94663931
N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(3-methylpyrazol-1-yl)acetamide
CID 95384960
N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-4-[(S)-methylsulfinyl]benzamide
CID 94669043
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide
CID 94482718

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3R)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 94137013) is (2S,3R)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3R)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3R)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N[C@@H]1CCCc2c1cnn2C(C)(C)C.
What is the InChIKey of (2S,3R)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is AJRJPDOTPFXMDR-ZBQZNYHESA-N. The full InChI is InChI=1S/C21H27N3O3/c1-13-19(27-18-11-6-5-10-17(18)26-13)20(25)23-15-8-7-9-16-14(15)12-22-24(16)21(2,3)4/h5-6,10-13,15,19H,7-9H2,1-4H3,(H,23,25)/t13-,15+,19+/m0/s1.
What are the key properties of (2S,3R)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3R)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 94137013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).