6-[2-[4-chloro-1-[[4-[6-(methylcarbamoyl)-2-pyridinyl]phenyl]methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid

C31H29ClN4O4 — CID 159012666

IUPAC6-[2-[4-chloro-1-[[4-[6-(methylcarbamoyl)-2-pyridinyl]phenyl]methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
SMILESCNC(=O)c1cccc(-c2ccc(Cn3ncc4c(Cl)ccc(C(=O)CC5CC6(C5)CC(C(=O)O)C6)c43)cc2)n1
InChIInChI=1S/C31H29ClN4O4/c1-33-29(38)26-4-2-3-25(35-26)20-7-5-18(6-8-20)17-36-28-22(9-10-24(32)23(28)16-34-36)27(37)11-19-12-31(13-19)14-21(15-31)30(39)40/h2-10,16,19,21H,11-15,17H2,1H3,(H,33,38)(H,39,40)
InChIKeyJSROYMSFWJLCMR-UHFFFAOYSA-N
MW557.05 g/mol
LogP5.62
Rot. Bonds8

About 6-[2-[4-chloro-1-[[4-[6-(methylcarbamoyl)-2-pyridinyl]phenyl]methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid

6-[2-[4-chloro-1-[[4-[6-(methylcarbamoyl)-2-pyridinyl]phenyl]methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 159012666) has the molecular formula C31H29ClN4O4 and a molecular weight of 557.05 g/mol. Its IUPAC name is 6-[2-[4-chloro-1-[[4-[6-(methylcarbamoyl)-2-pyridinyl]phenyl]methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[4-chloro-1-[[4-[6-(methylcarbamoyl)-2-pyridinyl]phenyl]methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID159012666
Molecular FormulaC31H29ClN4O4
Molecular Weight557.05 g/mol
Exact Mass556.19
IUPAC Name6-[2-[4-chloro-1-[[4-[6-(methylcarbamoyl)-2-pyridinyl]phenyl]methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
SMILESCNC(=O)c1cccc(-c2ccc(Cn3ncc4c(Cl)ccc(C(=O)CC5CC6(C5)CC(C(=O)O)C6)c43)cc2)n1
InChIInChI=1S/C31H29ClN4O4/c1-33-29(38)26-4-2-3-25(35-26)20-7-5-18(6-8-20)17-36-28-22(9-10-24(32)23(28)16-34-36)27(37)11-19-12-31(13-19)14-21(15-31)30(39)40/h2-10,16,19,21H,11-15,17H2,1H3,(H,33,38)(H,39,40)
InChIKeyJSROYMSFWJLCMR-UHFFFAOYSA-N
XLogP5.62
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.05
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-chloro-1-[[4-[6-(methylcarbamoyl)-2-pyridinyl]phenyl]methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[2-[4-chloro-1-[[4-[6-(methylcarbamoyl)-2-pyridinyl]phenyl]methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid (CID 159012666) is 6-[2-[4-chloro-1-[[4-[6-(methylcarbamoyl)-2-pyridinyl]phenyl]methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[2-[4-chloro-1-[[4-[6-(methylcarbamoyl)-2-pyridinyl]phenyl]methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[2-[4-chloro-1-[[4-[6-(methylcarbamoyl)-2-pyridinyl]phenyl]methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid is CNC(=O)c1cccc(-c2ccc(Cn3ncc4c(Cl)ccc(C(=O)CC5CC6(C5)CC(C(=O)O)C6)c43)cc2)n1.
What is the InChIKey of 6-[2-[4-chloro-1-[[4-[6-(methylcarbamoyl)-2-pyridinyl]phenyl]methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is JSROYMSFWJLCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O4/c1-33-29(38)26-4-2-3-25(35-26)20-7-5-18(6-8-20)17-36-28-22(9-10-24(32)23(28)16-34-36)27(37)11-19-12-31(13-19)14-21(15-31)30(39)40/h2-10,16,19,21H,11-15,17H2,1H3,(H,33,38)(H,39,40).
What are the key properties of 6-[2-[4-chloro-1-[[4-[6-(methylcarbamoyl)-2-pyridinyl]phenyl]methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
6-[2-[4-chloro-1-[[4-[6-(methylcarbamoyl)-2-pyridinyl]phenyl]methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 557.05 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-chloro-1-[[4-[6-(methylcarbamoyl)-2-pyridinyl]phenyl]methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 159012666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).