tert-butyl N-[4-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]-2-methylbut-3-yn-2-yl]carbamate

About tert-butyl N-[4-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]-2-methylbut-3-yn-2-yl]carbamate

tert-butyl N-[4-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]-2-methylbut-3-yn-2-yl]carbamate (PubChem CID 167095422) has the molecular formula C29H35FN4O5 and a molecular weight of 538.62 g/mol. Its IUPAC name is tert-butyl N-[4-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]-2-methylbut-3-yn-2-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[4-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]-2-methylbut-3-yn-2-yl]carbamate
PubChem CID	167095422
Molecular Formula	C29H35FN4O5
Molecular Weight	538.62 g/mol
Exact Mass	538.26
IUPAC Name	tert-butyl N-[4-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]-2-methylbut-3-yn-2-yl]carbamate
SMILES	CC[C@@H]1[C@H](F)C(=O)N[C@@H]1CCOc1ncc(C#CC(C)(C)NC(=O)OC(C)(C)C)c2cc(C#N)c(OC)cc12
InChI	InChI=1S/C29H35FN4O5/c1-8-19-22(33-25(35)24(19)30)10-12-38-26-21-14-23(37-7)18(15-31)13-20(21)17(16-32-26)9-11-29(5,6)34-27(36)39-28(2,3)4/h13-14,16,19,22,24H,8,10,12H2,1-7H3,(H,33,35)(H,34,36)/t19-,22+,24-/m0/s1
InChIKey	BWVGQGJJXPSWSS-KWOQKUFVSA-N
XLogP	4.40
TPSA	122.57 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]-2-methylbut-3-yn-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]-2-methylbut-3-yn-2-yl]carbamate (CID 167095422) is tert-butyl N-[4-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]-2-methylbut-3-yn-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]-2-methylbut-3-yn-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]-2-methylbut-3-yn-2-yl]carbamate is CC[C@@H]1[C@H](F)C(=O)N[C@@H]1CCOc1ncc(C#CC(C)(C)NC(=O)OC(C)(C)C)c2cc(C#N)c(OC)cc12.

What is the InChIKey of tert-butyl N-[4-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]-2-methylbut-3-yn-2-yl]carbamate?

The InChIKey is BWVGQGJJXPSWSS-KWOQKUFVSA-N. The full InChI is InChI=1S/C29H35FN4O5/c1-8-19-22(33-25(35)24(19)30)10-12-38-26-21-14-23(37-7)18(15-31)13-20(21)17(16-32-26)9-11-29(5,6)34-27(36)39-28(2,3)4/h13-14,16,19,22,24H,8,10,12H2,1-7H3,(H,33,35)(H,34,36)/t19-,22+,24-/m0/s1.

What are the key properties of tert-butyl N-[4-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]-2-methylbut-3-yn-2-yl]carbamate?

tert-butyl N-[4-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]-2-methylbut-3-yn-2-yl]carbamate has a molecular weight of 538.62 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[6-cyano-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinolin-4-yl]-2-methylbut-3-yn-2-yl]carbamate is sourced from PubChem (CID 167095422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).