2-[6-amino-3-(4-chlorophenyl)-5-cyano-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid

C22H18ClN5O4 — CID 74580259

IUPAC2-[6-amino-3-(4-chlorophenyl)-5-cyano-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid
SMILESN#CC1=C(N)OC2NNC(c3ccc(Cl)cc3)C2C12C(=O)N(CC(=O)O)c1ccccc12
InChIInChI=1S/C22H18ClN5O4/c23-12-7-5-11(6-8-12)18-17-20(27-26-18)32-19(25)14(9-24)22(17)13-3-1-2-4-15(13)28(21(22)31)10-16(29)30/h1-8,17-18,20,26-27H,10,25H2,(H,29,30)
InChIKeyPQMJEJOWRQYLLM-UHFFFAOYSA-N
MW451.87 g/mol
LogP1.52
Rot. Bonds3

About 2-[6-amino-3-(4-chlorophenyl)-5-cyano-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid

2-[6-amino-3-(4-chlorophenyl)-5-cyano-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid (PubChem CID 74580259) has the molecular formula C22H18ClN5O4 and a molecular weight of 451.87 g/mol. Its IUPAC name is 2-[6-amino-3-(4-chlorophenyl)-5-cyano-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid.

Molecular Properties

Compound Name2-[6-amino-3-(4-chlorophenyl)-5-cyano-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid
PubChem CID74580259
Molecular FormulaC22H18ClN5O4
Molecular Weight451.87 g/mol
Exact Mass451.10
IUPAC Name2-[6-amino-3-(4-chlorophenyl)-5-cyano-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid
SMILESN#CC1=C(N)OC2NNC(c3ccc(Cl)cc3)C2C12C(=O)N(CC(=O)O)c1ccccc12
InChIInChI=1S/C22H18ClN5O4/c23-12-7-5-11(6-8-12)18-17-20(27-26-18)32-19(25)14(9-24)22(17)13-3-1-2-4-15(13)28(21(22)31)10-16(29)30/h1-8,17-18,20,26-27H,10,25H2,(H,29,30)
InChIKeyPQMJEJOWRQYLLM-UHFFFAOYSA-N
XLogP1.52
TPSA140.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[6-amino-3-(4-chlorophenyl)-5-cyano-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid with MolForge

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Related Compounds

6-amino-1'-ethyl-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 78213695
6-amino-1'-benzyl-2'-oxo-3-propylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 53447587
6'-amino-2-oxo-3'-pyridin-4-ylspiro[1H-indole-3,4'-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 78213704
6-amino-3-(4-methoxyphenyl)spiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,9'-fluorene]-5-carbonitrile
CID 78353613
2-[(4R)-2-amino-3-cyano-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-1'-yl]acetic acid
CID 27308423
6-amino-1'-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3480129
2-[(4S)-6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid
CID 1044786
methyl 2-[(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl]acetate
CID 1397928
(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-3-(methoxymethyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 40732117
2-amino-7-methyl-1'-[(4-methylphenyl)methyl]-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carbonitrile
CID 18886476
2-chloro-5-[[(1R,2S)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 53246913
(4S)-2-amino-6-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92893030

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-3-(4-chlorophenyl)-5-cyano-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid?
The IUPAC name of 2-[6-amino-3-(4-chlorophenyl)-5-cyano-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid (CID 74580259) is 2-[6-amino-3-(4-chlorophenyl)-5-cyano-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid.
What is the SMILES notation for 2-[6-amino-3-(4-chlorophenyl)-5-cyano-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid?
The canonical SMILES for 2-[6-amino-3-(4-chlorophenyl)-5-cyano-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid is N#CC1=C(N)OC2NNC(c3ccc(Cl)cc3)C2C12C(=O)N(CC(=O)O)c1ccccc12.
What is the InChIKey of 2-[6-amino-3-(4-chlorophenyl)-5-cyano-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid?
The InChIKey is PQMJEJOWRQYLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O4/c23-12-7-5-11(6-8-12)18-17-20(27-26-18)32-19(25)14(9-24)22(17)13-3-1-2-4-15(13)28(21(22)31)10-16(29)30/h1-8,17-18,20,26-27H,10,25H2,(H,29,30).
What are the key properties of 2-[6-amino-3-(4-chlorophenyl)-5-cyano-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid?
2-[6-amino-3-(4-chlorophenyl)-5-cyano-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid has a molecular weight of 451.87 g/mol, XLogP of 1.52, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-3-(4-chlorophenyl)-5-cyano-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid is sourced from PubChem (CID 74580259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).