tert-butyl 4-[2-[4-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate

C35H45N3O6S — CID 174327941

IUPACtert-butyl 4-[2-[4-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate
SMILESCCS(=O)(=O)Cc1ccc(Oc2ccc(CCC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C2=CN(C)C(=O)C3NC=CC23)c1
InChIInChI=1S/C35H45N3O6S/c1-6-45(41,42)23-26-11-14-31(29(21-26)30-22-37(5)33(39)32-28(30)15-18-36-32)43-27-12-9-24(10-13-27)7-8-25-16-19-38(20-17-25)34(40)44-35(2,3)4/h9-15,18,21-22,25,28,32,36H,6-8,16-17,19-20,23H2,1-5H3
InChIKeyPERGOKGZBHQYES-UHFFFAOYSA-N
MW635.83 g/mol
LogP5.91
Rot. Bonds9

About tert-butyl 4-[2-[4-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate (PubChem CID 174327941) has the molecular formula C35H45N3O6S and a molecular weight of 635.83 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate
PubChem CID174327941
Molecular FormulaC35H45N3O6S
Molecular Weight635.83 g/mol
Exact Mass635.30
IUPAC Nametert-butyl 4-[2-[4-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate
SMILESCCS(=O)(=O)Cc1ccc(Oc2ccc(CCC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C2=CN(C)C(=O)C3NC=CC23)c1
InChIInChI=1S/C35H45N3O6S/c1-6-45(41,42)23-26-11-14-31(29(21-26)30-22-37(5)33(39)32-28(30)15-18-36-32)43-27-12-9-24(10-13-27)7-8-25-16-19-38(20-17-25)34(40)44-35(2,3)4/h9-15,18,21-22,25,28,32,36H,6-8,16-17,19-20,23H2,1-5H3
InChIKeyPERGOKGZBHQYES-UHFFFAOYSA-N
XLogP5.91
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.83
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[4-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[2-[4-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate;ethane;methane;methanol
CID 171082006
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 52544737
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 4-[2-[4-[4-(1,1-dioxothiolan-2-yl)-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]phenyl]ethyl]piperidine-1-carboxylate
CID 171082136
tert-butyl 4-[2-[4-[4-(3-chloropropylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate
CID 171081994
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate
CID 118525540
tert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate
CID 148568248
tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate
CID 67239593

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate (CID 174327941) is tert-butyl 4-[2-[4-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate is CCS(=O)(=O)Cc1ccc(Oc2ccc(CCC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C2=CN(C)C(=O)C3NC=CC23)c1.
What is the InChIKey of tert-butyl 4-[2-[4-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate?
The InChIKey is PERGOKGZBHQYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O6S/c1-6-45(41,42)23-26-11-14-31(29(21-26)30-22-37(5)33(39)32-28(30)15-18-36-32)43-27-12-9-24(10-13-27)7-8-25-16-19-38(20-17-25)34(40)44-35(2,3)4/h9-15,18,21-22,25,28,32,36H,6-8,16-17,19-20,23H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[4-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate has a molecular weight of 635.83 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 174327941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).