tert-butyl 4-[4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylpiperidine-1-carboxylate

C23H34N4O5S — CID 146372846

IUPACtert-butyl 4-[4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylpiperidine-1-carboxylate
SMILESCOc1cnc2[nH]cc(C3CCN(S(=O)(=O)C4CCN(C(=O)OC(C)(C)C)CC4)CC3)c2c1
InChIInChI=1S/C23H34N4O5S/c1-23(2,3)32-22(28)26-9-7-18(8-10-26)33(29,30)27-11-5-16(6-12-27)20-15-25-21-19(20)13-17(31-4)14-24-21/h13-16,18H,5-12H2,1-4H3,(H,24,25)
InChIKeyLLOIQKXURBWNRN-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.48
Rot. Bonds4

About tert-butyl 4-[4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylpiperidine-1-carboxylate

tert-butyl 4-[4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylpiperidine-1-carboxylate (PubChem CID 146372846) has the molecular formula C23H34N4O5S and a molecular weight of 478.62 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylpiperidine-1-carboxylate
PubChem CID146372846
Molecular FormulaC23H34N4O5S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC Nametert-butyl 4-[4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylpiperidine-1-carboxylate
SMILESCOc1cnc2[nH]cc(C3CCN(S(=O)(=O)C4CCN(C(=O)OC(C)(C)C)CC4)CC3)c2c1
InChIInChI=1S/C23H34N4O5S/c1-23(2,3)32-22(28)26-9-7-18(8-10-26)33(29,30)27-11-5-16(6-12-27)20-15-25-21-19(20)13-17(31-4)14-24-21/h13-16,18H,5-12H2,1-4H3,(H,24,25)
InChIKeyLLOIQKXURBWNRN-UHFFFAOYSA-N
XLogP3.48
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylpiperidine-1-carboxylate with MolForge

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Related Compounds

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
tert-butyl 4-(5-methoxy-1H-indol-3-yl)piperidine-1-carboxylate
CID 45480277
tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate
CID 146372753
tert-butyl 4-[6-(dimethylamino)-1H-pyrrolo[3,2-c]pyridin-3-yl]piperidine-1-carboxylate
CID 69184354
tert-butyl 4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxylate
CID 59560785
tert-butyl 3-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372994
2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 23655676
tert-butyl 4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxylate
CID 22714417
tert-butyl 4-(2-oxo-1H-pyrimidin-5-yl)piperidine-1-carboxylate
CID 164662482
tert-butyl 3-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethylidene]azetidine-1-carboxylate
CID 99635730
8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylic acid;methyl 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylate
CID 160872520
tert-butyl 4-(4-methoxy-2-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 11279519

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylpiperidine-1-carboxylate (CID 146372846) is tert-butyl 4-[4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylpiperidine-1-carboxylate is COc1cnc2[nH]cc(C3CCN(S(=O)(=O)C4CCN(C(=O)OC(C)(C)C)CC4)CC3)c2c1.
What is the InChIKey of tert-butyl 4-[4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylpiperidine-1-carboxylate?
The InChIKey is LLOIQKXURBWNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O5S/c1-23(2,3)32-22(28)26-9-7-18(8-10-26)33(29,30)27-11-5-16(6-12-27)20-15-25-21-19(20)13-17(31-4)14-24-21/h13-16,18H,5-12H2,1-4H3,(H,24,25).
What are the key properties of tert-butyl 4-[4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylpiperidine-1-carboxylate?
tert-butyl 4-[4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylpiperidine-1-carboxylate has a molecular weight of 478.62 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 146372846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).