tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate

C26H37N5O6S — CID 146372753

IUPACtert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)N2CC(S(=O)(=O)N3CCC(c4c[nH]c5ncccc45)CC3)C2)CC1
InChIInChI=1S/C26H37N5O6S/c1-26(2,3)37-25(33)29-11-8-19(9-12-29)36-24(32)30-16-20(17-30)38(34,35)31-13-6-18(7-14-31)22-15-28-23-21(22)5-4-10-27-23/h4-5,10,15,18-20H,6-9,11-14,16-17H2,1-3H3,(H,27,28)
InChIKeyMFRLHVGPUXZCMD-UHFFFAOYSA-N
MW547.68 g/mol
LogP3.29
Rot. Bonds4

About tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate

tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate (PubChem CID 146372753) has the molecular formula C26H37N5O6S and a molecular weight of 547.68 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate
PubChem CID146372753
Molecular FormulaC26H37N5O6S
Molecular Weight547.68 g/mol
Exact Mass547.25
IUPAC Nametert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)N2CC(S(=O)(=O)N3CCC(c4c[nH]c5ncccc45)CC3)C2)CC1
InChIInChI=1S/C26H37N5O6S/c1-26(2,3)37-25(33)29-11-8-19(9-12-29)36-24(32)30-16-20(17-30)38(34,35)31-13-6-18(7-14-31)22-15-28-23-21(22)5-4-10-27-23/h4-5,10,15,18-20H,6-9,11-14,16-17H2,1-3H3,(H,27,28)
InChIKeyMFRLHVGPUXZCMD-UHFFFAOYSA-N
XLogP3.29
TPSA125.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372994
N-tert-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
CID 146372851
tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
CID 124566469
tert-butyl 3-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethylidene]azetidine-1-carboxylate
CID 99635730
tert-butyl 4-[4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylpiperidine-1-carboxylate
CID 146372846
tert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372880
[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]-(3,3,5,5-tetramethylmorpholin-4-yl)methanone
CID 146373110
(3S)-3-(hydroxymethyl)-4-methyl-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]pentan-1-one
CID 159499729
tert-butyl 3-[4-[1-(dimethylsulfamoyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146373107
tert-butyl 3-(4-thieno[3,2-b]pyridin-3-ylpiperidin-1-yl)sulfonylazetidine-1-carboxylate
CID 146373030
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone
CID 146372848
N,N-diethyl-2,2-dimethyl-3-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidin-1-yl]propan-1-amine
CID 146372836

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate (CID 146372753) is tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OC(=O)N2CC(S(=O)(=O)N3CCC(c4c[nH]c5ncccc45)CC3)C2)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate?
The InChIKey is MFRLHVGPUXZCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O6S/c1-26(2,3)37-25(33)29-11-8-19(9-12-29)36-24(32)30-16-20(17-30)38(34,35)31-13-6-18(7-14-31)22-15-28-23-21(22)5-4-10-27-23/h4-5,10,15,18-20H,6-9,11-14,16-17H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate?
tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate has a molecular weight of 547.68 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 146372753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).