tert-butyl 4-[[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]sulfonylamino]piperidine-1-carboxylate

C23H27N5O7S — CID 169330330

IUPACtert-butyl 4-[[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)CC1
InChIInChI=1S/C23H27N5O7S/c1-23(2,3)35-22(32)27-10-8-13(9-11-27)26-36(33,34)15-6-4-14(5-7-15)28-17(29)12-16-18(19(28)24)21(31)25-20(16)30/h4-7,12-13,26H,8-11,24H2,1-3H3,(H,25,30,31)
InChIKeyOQRRNJVPTKQKSU-UHFFFAOYSA-N
MW517.56 g/mol
LogP0.98
Rot. Bonds4

About tert-butyl 4-[[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 169330330) has the molecular formula C23H27N5O7S and a molecular weight of 517.56 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID169330330
Molecular FormulaC23H27N5O7S
Molecular Weight517.56 g/mol
Exact Mass517.16
IUPAC Nametert-butyl 4-[[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)CC1
InChIInChI=1S/C23H27N5O7S/c1-23(2,3)35-22(32)27-10-8-13(9-11-27)26-36(33,34)15-6-4-14(5-7-15)28-17(29)12-16-18(19(28)24)21(31)25-20(16)30/h4-7,12-13,26H,8-11,24H2,1-3H3,(H,25,30,31)
InChIKeyOQRRNJVPTKQKSU-UHFFFAOYSA-N
XLogP0.98
TPSA169.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]sulfonylamino]piperidine-1-carboxylate (CID 169330330) is tert-butyl 4-[[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]sulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is OQRRNJVPTKQKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O7S/c1-23(2,3)35-22(32)27-10-8-13(9-11-27)26-36(33,34)15-6-4-14(5-7-15)28-17(29)12-16-18(19(28)24)21(31)25-20(16)30/h4-7,12-13,26H,8-11,24H2,1-3H3,(H,25,30,31).
What are the key properties of tert-butyl 4-[[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 517.56 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 169330330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).