4-(2-chloro-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-7-yl)sulfonylpiperidine-1-carboxylic acid

C20H22ClN5O5S — CID 91590174

IUPAC4-(2-chloro-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-7-yl)sulfonylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(S(=O)(=O)n2ccc3c4nc(Cl)nc(N5CCOCC5)c4ccc32)CC1
InChIInChI=1S/C20H22ClN5O5S/c21-19-22-17-14-5-8-26(32(29,30)13-3-6-25(7-4-13)20(27)28)16(14)2-1-15(17)18(23-19)24-9-11-31-12-10-24/h1-2,5,8,13H,3-4,6-7,9-12H2,(H,27,28)
InChIKeyWXNWJTFFDOPIQL-UHFFFAOYSA-N
MW479.95 g/mol
LogP2.39
Rot. Bonds3

About 4-(2-chloro-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-7-yl)sulfonylpiperidine-1-carboxylic acid

4-(2-chloro-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-7-yl)sulfonylpiperidine-1-carboxylic acid (PubChem CID 91590174) has the molecular formula C20H22ClN5O5S and a molecular weight of 479.95 g/mol. Its IUPAC name is 4-(2-chloro-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-7-yl)sulfonylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-7-yl)sulfonylpiperidine-1-carboxylic acid
PubChem CID91590174
Molecular FormulaC20H22ClN5O5S
Molecular Weight479.95 g/mol
Exact Mass479.10
IUPAC Name4-(2-chloro-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-7-yl)sulfonylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(S(=O)(=O)n2ccc3c4nc(Cl)nc(N5CCOCC5)c4ccc32)CC1
InChIInChI=1S/C20H22ClN5O5S/c21-19-22-17-14-5-8-26(32(29,30)13-3-6-25(7-4-13)20(27)28)16(14)2-1-15(17)18(23-19)24-9-11-31-12-10-24/h1-2,5,8,13H,3-4,6-7,9-12H2,(H,27,28)
InChIKeyWXNWJTFFDOPIQL-UHFFFAOYSA-N
XLogP2.39
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.95
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-7-yl)sulfonylpiperidine-1-carboxylic acid?
The IUPAC name of 4-(2-chloro-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-7-yl)sulfonylpiperidine-1-carboxylic acid (CID 91590174) is 4-(2-chloro-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-7-yl)sulfonylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-7-yl)sulfonylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-(2-chloro-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-7-yl)sulfonylpiperidine-1-carboxylic acid is O=C(O)N1CCC(S(=O)(=O)n2ccc3c4nc(Cl)nc(N5CCOCC5)c4ccc32)CC1.
What is the InChIKey of 4-(2-chloro-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-7-yl)sulfonylpiperidine-1-carboxylic acid?
The InChIKey is WXNWJTFFDOPIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O5S/c21-19-22-17-14-5-8-26(32(29,30)13-3-6-25(7-4-13)20(27)28)16(14)2-1-15(17)18(23-19)24-9-11-31-12-10-24/h1-2,5,8,13H,3-4,6-7,9-12H2,(H,27,28).
What are the key properties of 4-(2-chloro-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-7-yl)sulfonylpiperidine-1-carboxylic acid?
4-(2-chloro-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-7-yl)sulfonylpiperidine-1-carboxylic acid has a molecular weight of 479.95 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-morpholin-4-ylpyrrolo[2,3-h]quinazolin-7-yl)sulfonylpiperidine-1-carboxylic acid is sourced from PubChem (CID 91590174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).