N-[(3S)-2'-butyl-6-ethoxy-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide

C23H30N4O5S — CID 163770531

IUPACN-[(3S)-2'-butyl-6-ethoxy-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCCCCn1nc2c(c1NC(=O)CS(C)(=O)=O)C(=O)N[C@@]1(CCc3cc(OCC)ccc31)C2
InChIInChI=1S/C23H30N4O5S/c1-4-6-11-27-21(24-19(28)14-33(3,30)31)20-18(26-27)13-23(25-22(20)29)10-9-15-12-16(32-5-2)7-8-17(15)23/h7-8,12H,4-6,9-11,13-14H2,1-3H3,(H,24,28)(H,25,29)/t23-/m0/s1
InChIKeyMGAGOGJVLKFNPA-QHCPKHFHSA-N
MW474.58 g/mol
LogP2.19
Rot. Bonds8

About N-[(3S)-2'-butyl-6-ethoxy-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide

N-[(3S)-2'-butyl-6-ethoxy-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (PubChem CID 163770531) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[(3S)-2'-butyl-6-ethoxy-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(3S)-2'-butyl-6-ethoxy-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
PubChem CID163770531
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC NameN-[(3S)-2'-butyl-6-ethoxy-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCCCCn1nc2c(c1NC(=O)CS(C)(=O)=O)C(=O)N[C@@]1(CCc3cc(OCC)ccc31)C2
InChIInChI=1S/C23H30N4O5S/c1-4-6-11-27-21(24-19(28)14-33(3,30)31)20-18(26-27)13-23(25-22(20)29)10-9-15-12-16(32-5-2)7-8-17(15)23/h7-8,12H,4-6,9-11,13-14H2,1-3H3,(H,24,28)(H,25,29)/t23-/m0/s1
InChIKeyMGAGOGJVLKFNPA-QHCPKHFHSA-N
XLogP2.19
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2'-butyl-6-ethoxy-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[(3S)-2'-butyl-6-ethoxy-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (CID 163770531) is N-[(3S)-2'-butyl-6-ethoxy-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[(3S)-2'-butyl-6-ethoxy-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[(3S)-2'-butyl-6-ethoxy-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is CCCCn1nc2c(c1NC(=O)CS(C)(=O)=O)C(=O)N[C@@]1(CCc3cc(OCC)ccc31)C2.
What is the InChIKey of N-[(3S)-2'-butyl-6-ethoxy-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The InChIKey is MGAGOGJVLKFNPA-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-4-6-11-27-21(24-19(28)14-33(3,30)31)20-18(26-27)13-23(25-22(20)29)10-9-15-12-16(32-5-2)7-8-17(15)23/h7-8,12H,4-6,9-11,13-14H2,1-3H3,(H,24,28)(H,25,29)/t23-/m0/s1.
What are the key properties of N-[(3S)-2'-butyl-6-ethoxy-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
N-[(3S)-2'-butyl-6-ethoxy-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide has a molecular weight of 474.58 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2'-butyl-6-ethoxy-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 163770531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).