tert-butyl N-[(2S)-1-[2-cyano-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate

C26H32N4O4 — CID 140958446

IUPACtert-butyl N-[(2S)-1-[2-cyano-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ccnc3c2C(=O)NC3)cc1C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H32N4O4/c1-16(2)12-26(6,30-24(32)34-25(3,4)5)15-33-21-8-7-17(11-18(21)13-27)19-9-10-28-20-14-29-23(31)22(19)20/h7-11,16H,12,14-15H2,1-6H3,(H,29,31)(H,30,32)/t26-/m0/s1
InChIKeyPDNIARSWFSUJDI-SANMLTNESA-N
MW464.57 g/mol
LogP4.57
Rot. Bonds7

About tert-butyl N-[(2S)-1-[2-cyano-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-cyano-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 140958446) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-cyano-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-cyano-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
PubChem CID140958446
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Nametert-butyl N-[(2S)-1-[2-cyano-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ccnc3c2C(=O)NC3)cc1C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H32N4O4/c1-16(2)12-26(6,30-24(32)34-25(3,4)5)15-33-21-8-7-17(11-18(21)13-27)19-9-10-28-20-14-29-23(31)22(19)20/h7-11,16H,12,14-15H2,1-6H3,(H,29,31)(H,30,32)/t26-/m0/s1
InChIKeyPDNIARSWFSUJDI-SANMLTNESA-N
XLogP4.57
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[2-cyano-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 146320155
tert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 147484149
4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 175161139
tert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 137459500
tert-butyl N-[(2S)-1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate;methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl]carbamate
CID 162012979
[1-[2-chloro-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175150828
[1-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-cyanophenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284555
tert-butyl N-[4-methyl-5-[2-methyl-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]pentan-2-yl]carbamate
CID 146260420
tert-butyl N-[(2S)-1-[4-(2,3-diamino-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 140958423
tert-butyl N-[1-[2-fluoro-4-(1H-pyrrolo[3,2-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 137472201
tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 146320176
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate
CID 175073241

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-cyano-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-cyano-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate (CID 140958446) is tert-butyl N-[(2S)-1-[2-cyano-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-cyano-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-cyano-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate is CC(C)C[C@@](C)(COc1ccc(-c2ccnc3c2C(=O)NC3)cc1C#N)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-cyano-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is PDNIARSWFSUJDI-SANMLTNESA-N. The full InChI is InChI=1S/C26H32N4O4/c1-16(2)12-26(6,30-24(32)34-25(3,4)5)15-33-21-8-7-17(11-18(21)13-27)19-9-10-28-20-14-29-23(31)22(19)20/h7-11,16H,12,14-15H2,1-6H3,(H,29,31)(H,30,32)/t26-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-cyano-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-cyano-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 464.57 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-cyano-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 140958446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).