tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(7-hydroxy-6-methylpyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate

C28H33N5O5 — CID 91324927

IUPACtert-butyl N-[4-[[(1S)-1-cyano-2-[4-(7-hydroxy-6-methylpyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate
SMILESCn1cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)C4(NC(=O)OC(C)(C)C)CCOCC4)cc3)cnc2c1O
InChIInChI=1S/C28H33N5O5/c1-27(2,3)38-26(36)32-28(9-11-37-12-10-28)25(35)31-22(15-29)13-18-5-7-19(8-6-18)20-14-21-17-33(4)24(34)23(21)30-16-20/h5-8,14,16-17,22,34H,9-13H2,1-4H3,(H,31,35)(H,32,36)/t22-/m0/s1
InChIKeyKYORLFFHZWBLEL-QFIPXVFZSA-N
MW519.60 g/mol
LogP3.57
Rot. Bonds6

About tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(7-hydroxy-6-methylpyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate

tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(7-hydroxy-6-methylpyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate (PubChem CID 91324927) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(7-hydroxy-6-methylpyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(1S)-1-cyano-2-[4-(7-hydroxy-6-methylpyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate
PubChem CID91324927
Molecular FormulaC28H33N5O5
Molecular Weight519.60 g/mol
Exact Mass519.25
IUPAC Nametert-butyl N-[4-[[(1S)-1-cyano-2-[4-(7-hydroxy-6-methylpyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate
SMILESCn1cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)C4(NC(=O)OC(C)(C)C)CCOCC4)cc3)cnc2c1O
InChIInChI=1S/C28H33N5O5/c1-27(2,3)38-26(36)32-28(9-11-37-12-10-28)25(35)31-22(15-29)13-18-5-7-19(8-6-18)20-14-21-17-33(4)24(34)23(21)30-16-20/h5-8,14,16-17,22,34H,9-13H2,1-4H3,(H,31,35)(H,32,36)/t22-/m0/s1
InChIKeyKYORLFFHZWBLEL-QFIPXVFZSA-N
XLogP3.57
TPSA138.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(7-hydroxy-6-methylpyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(7-hydroxy-6-methylpyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(7-hydroxy-6-methylpyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate (CID 91324927) is tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(7-hydroxy-6-methylpyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(7-hydroxy-6-methylpyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(7-hydroxy-6-methylpyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate is Cn1cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)C4(NC(=O)OC(C)(C)C)CCOCC4)cc3)cnc2c1O.
What is the InChIKey of tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(7-hydroxy-6-methylpyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate?
The InChIKey is KYORLFFHZWBLEL-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33N5O5/c1-27(2,3)38-26(36)32-28(9-11-37-12-10-28)25(35)31-22(15-29)13-18-5-7-19(8-6-18)20-14-21-17-33(4)24(34)23(21)30-16-20/h5-8,14,16-17,22,34H,9-13H2,1-4H3,(H,31,35)(H,32,36)/t22-/m0/s1.
What are the key properties of tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(7-hydroxy-6-methylpyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate?
tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(7-hydroxy-6-methylpyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate has a molecular weight of 519.60 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(7-hydroxy-6-methylpyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate is sourced from PubChem (CID 91324927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).