(2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

C22H22N6O3 — CID 166624427

IUPAC(2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCn1cc([C@@H]2N(C(=O)c3n[nH]c4c3COCC4)CC[C@]23C(=O)Nc2ccccc23)cn1
InChIInChI=1S/C22H22N6O3/c1-27-11-13(10-23-27)19-22(15-4-2-3-5-17(15)24-21(22)30)7-8-28(19)20(29)18-14-12-31-9-6-16(14)25-26-18/h2-5,10-11,19H,6-9,12H2,1H3,(H,24,30)(H,25,26)/t19-,22+/m0/s1
InChIKeyFHCFUHPUBPFEMK-SIKLNZKXSA-N
MW418.46 g/mol
LogP1.69
Rot. Bonds2

About (2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

(2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 166624427) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is (2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID166624427
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name(2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCn1cc([C@@H]2N(C(=O)c3n[nH]c4c3COCC4)CC[C@]23C(=O)Nc2ccccc23)cn1
InChIInChI=1S/C22H22N6O3/c1-27-11-13(10-23-27)19-22(15-4-2-3-5-17(15)24-21(22)30)7-8-28(19)20(29)18-14-12-31-9-6-16(14)25-26-18/h2-5,10-11,19H,6-9,12H2,1H3,(H,24,30)(H,25,26)/t19-,22+/m0/s1
InChIKeyFHCFUHPUBPFEMK-SIKLNZKXSA-N
XLogP1.69
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 166624427) is (2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is Cn1cc([C@@H]2N(C(=O)c3n[nH]c4c3COCC4)CC[C@]23C(=O)Nc2ccccc23)cn1.
What is the InChIKey of (2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is FHCFUHPUBPFEMK-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-27-11-13(10-23-27)19-22(15-4-2-3-5-17(15)24-21(22)30)7-8-28(19)20(29)18-14-12-31-9-6-16(14)25-26-18/h2-5,10-11,19H,6-9,12H2,1H3,(H,24,30)(H,25,26)/t19-,22+/m0/s1.
What are the key properties of (2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
(2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 418.46 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-(1-methylpyrazol-4-yl)-1'-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166624427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).