[4-[[6-[(3R)-3-(3-azaspiro[5.5]undecane-9-carbonylamino)piperidin-1-yl]-3-carbamoylpyrazin-2-yl]amino]phenyl]methanesulfinate

C28H38N7O4S- — CID 155060163

IUPAC[4-[[6-[(3R)-3-(3-azaspiro[5.5]undecane-9-carbonylamino)piperidin-1-yl]-3-carbamoylpyrazin-2-yl]amino]phenyl]methanesulfinate
SMILESNC(=O)c1ncc(N2CCC[C@@H](NC(=O)C3CCC4(CCNCC4)CC3)C2)nc1Nc1ccc(CS(=O)[O-])cc1
InChIInChI=1S/C28H39N7O4S/c29-25(36)24-26(32-21-5-3-19(4-6-21)18-40(38)39)34-23(16-31-24)35-15-1-2-22(17-35)33-27(37)20-7-9-28(10-8-20)11-13-30-14-12-28/h3-6,16,20,22,30H,1-2,7-15,17-18H2,(H2,29,36)(H,32,34)(H,33,37)(H,38,39)/p-1/t22-/m1/s1
InChIKeyGLRGKLKACYAYET-JOCHJYFZSA-M
MW568.72 g/mol
LogP2.34
Rot. Bonds8

About [4-[[6-[(3R)-3-(3-azaspiro[5.5]undecane-9-carbonylamino)piperidin-1-yl]-3-carbamoylpyrazin-2-yl]amino]phenyl]methanesulfinate

[4-[[6-[(3R)-3-(3-azaspiro[5.5]undecane-9-carbonylamino)piperidin-1-yl]-3-carbamoylpyrazin-2-yl]amino]phenyl]methanesulfinate (PubChem CID 155060163) has the molecular formula C28H38N7O4S- and a molecular weight of 568.72 g/mol. Its IUPAC name is [4-[[6-[(3R)-3-(3-azaspiro[5.5]undecane-9-carbonylamino)piperidin-1-yl]-3-carbamoylpyrazin-2-yl]amino]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[[6-[(3R)-3-(3-azaspiro[5.5]undecane-9-carbonylamino)piperidin-1-yl]-3-carbamoylpyrazin-2-yl]amino]phenyl]methanesulfinate
PubChem CID155060163
Molecular FormulaC28H38N7O4S-
Molecular Weight568.72 g/mol
Exact Mass568.27
IUPAC Name[4-[[6-[(3R)-3-(3-azaspiro[5.5]undecane-9-carbonylamino)piperidin-1-yl]-3-carbamoylpyrazin-2-yl]amino]phenyl]methanesulfinate
SMILESNC(=O)c1ncc(N2CCC[C@@H](NC(=O)C3CCC4(CCNCC4)CC3)C2)nc1Nc1ccc(CS(=O)[O-])cc1
InChIInChI=1S/C28H39N7O4S/c29-25(36)24-26(32-21-5-3-19(4-6-21)18-40(38)39)34-23(16-31-24)35-15-1-2-22(17-35)33-27(37)20-7-9-28(10-8-20)11-13-30-14-12-28/h3-6,16,20,22,30H,1-2,7-15,17-18H2,(H2,29,36)(H,32,34)(H,33,37)(H,38,39)/p-1/t22-/m1/s1
InChIKeyGLRGKLKACYAYET-JOCHJYFZSA-M
XLogP2.34
TPSA165.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[6-[(3R)-3-(3-azaspiro[5.5]undecane-9-carbonylamino)piperidin-1-yl]-3-carbamoylpyrazin-2-yl]amino]phenyl]methanesulfinate?
The IUPAC name of [4-[[6-[(3R)-3-(3-azaspiro[5.5]undecane-9-carbonylamino)piperidin-1-yl]-3-carbamoylpyrazin-2-yl]amino]phenyl]methanesulfinate (CID 155060163) is [4-[[6-[(3R)-3-(3-azaspiro[5.5]undecane-9-carbonylamino)piperidin-1-yl]-3-carbamoylpyrazin-2-yl]amino]phenyl]methanesulfinate.
What is the SMILES notation for [4-[[6-[(3R)-3-(3-azaspiro[5.5]undecane-9-carbonylamino)piperidin-1-yl]-3-carbamoylpyrazin-2-yl]amino]phenyl]methanesulfinate?
The canonical SMILES for [4-[[6-[(3R)-3-(3-azaspiro[5.5]undecane-9-carbonylamino)piperidin-1-yl]-3-carbamoylpyrazin-2-yl]amino]phenyl]methanesulfinate is NC(=O)c1ncc(N2CCC[C@@H](NC(=O)C3CCC4(CCNCC4)CC3)C2)nc1Nc1ccc(CS(=O)[O-])cc1.
What is the InChIKey of [4-[[6-[(3R)-3-(3-azaspiro[5.5]undecane-9-carbonylamino)piperidin-1-yl]-3-carbamoylpyrazin-2-yl]amino]phenyl]methanesulfinate?
The InChIKey is GLRGKLKACYAYET-JOCHJYFZSA-M. The full InChI is InChI=1S/C28H39N7O4S/c29-25(36)24-26(32-21-5-3-19(4-6-21)18-40(38)39)34-23(16-31-24)35-15-1-2-22(17-35)33-27(37)20-7-9-28(10-8-20)11-13-30-14-12-28/h3-6,16,20,22,30H,1-2,7-15,17-18H2,(H2,29,36)(H,32,34)(H,33,37)(H,38,39)/p-1/t22-/m1/s1.
What are the key properties of [4-[[6-[(3R)-3-(3-azaspiro[5.5]undecane-9-carbonylamino)piperidin-1-yl]-3-carbamoylpyrazin-2-yl]amino]phenyl]methanesulfinate?
[4-[[6-[(3R)-3-(3-azaspiro[5.5]undecane-9-carbonylamino)piperidin-1-yl]-3-carbamoylpyrazin-2-yl]amino]phenyl]methanesulfinate has a molecular weight of 568.72 g/mol, XLogP of 2.34, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-[(3R)-3-(3-azaspiro[5.5]undecane-9-carbonylamino)piperidin-1-yl]-3-carbamoylpyrazin-2-yl]amino]phenyl]methanesulfinate is sourced from PubChem (CID 155060163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).