(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide

C38H39N3O5S — CID 68670612

IUPAC(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide
SMILESCn1ccc(NC(=O)/C(=C/[C@H]2CCC3(C2)O[C@H](c2ccccc2)[C@@H](c2ccccc2)O3)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)n1
InChIInChI=1S/C38H39N3O5S/c1-41-21-19-34(40-41)39-37(42)32(29-14-17-33(31(23-29)26-12-13-26)47(43,44)30-15-16-30)22-25-18-20-38(24-25)45-35(27-8-4-2-5-9-27)36(46-38)28-10-6-3-7-11-28/h2-11,14,17,19,21-23,25-26,30,35-36H,12-13,15-16,18,20,24H2,1H3,(H,39,40,42)/b32-22+/t25-,35-,36-/m1/s1
InChIKeyYAAITYRJZATHBO-PTDWSULESA-N
MW649.81 g/mol
LogP7.28
Rot. Bonds9

About (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide

(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide (PubChem CID 68670612) has the molecular formula C38H39N3O5S and a molecular weight of 649.81 g/mol. Its IUPAC name is (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide
PubChem CID68670612
Molecular FormulaC38H39N3O5S
Molecular Weight649.81 g/mol
Exact Mass649.26
IUPAC Name(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide
SMILESCn1ccc(NC(=O)/C(=C/[C@H]2CCC3(C2)O[C@H](c2ccccc2)[C@@H](c2ccccc2)O3)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)n1
InChIInChI=1S/C38H39N3O5S/c1-41-21-19-34(40-41)39-37(42)32(29-14-17-33(31(23-29)26-12-13-26)47(43,44)30-15-16-30)22-25-18-20-38(24-25)45-35(27-8-4-2-5-9-27)36(46-38)28-10-6-3-7-11-28/h2-11,14,17,19,21-23,25-26,30,35-36H,12-13,15-16,18,20,24H2,1H3,(H,39,40,42)/b32-22+/t25-,35-,36-/m1/s1
InChIKeyYAAITYRJZATHBO-PTDWSULESA-N
XLogP7.28
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.81
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide (CID 68670612) is (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide is Cn1ccc(NC(=O)/C(=C/[C@H]2CCC3(C2)O[C@H](c2ccccc2)[C@@H](c2ccccc2)O3)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)n1.
What is the InChIKey of (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide?
The InChIKey is YAAITYRJZATHBO-PTDWSULESA-N. The full InChI is InChI=1S/C38H39N3O5S/c1-41-21-19-34(40-41)39-37(42)32(29-14-17-33(31(23-29)26-12-13-26)47(43,44)30-15-16-30)22-25-18-20-38(24-25)45-35(27-8-4-2-5-9-27)36(46-38)28-10-6-3-7-11-28/h2-11,14,17,19,21-23,25-26,30,35-36H,12-13,15-16,18,20,24H2,1H3,(H,39,40,42)/b32-22+/t25-,35-,36-/m1/s1.
What are the key properties of (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide?
(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide has a molecular weight of 649.81 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 68670612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).