tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-8-yl]carbamate

C26H23N5O5 — CID 135343227

IUPACtert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-8-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-n2c(=O)oc3ccccc32)cc2cc(NC(=O)C3CC3C#N)ncc12
InChIInChI=1S/C26H23N5O5/c1-26(2,3)36-24(33)29-19-11-16(31-20-6-4-5-7-21(20)35-25(31)34)8-14-10-22(28-13-18(14)19)30-23(32)17-9-15(17)12-27/h4-8,10-11,13,15,17H,9H2,1-3H3,(H,29,33)(H,28,30,32)
InChIKeyHPOYKUXOXCEJIH-UHFFFAOYSA-N
MW485.50 g/mol
LogP4.58
Rot. Bonds4

About tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-8-yl]carbamate

tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-8-yl]carbamate (PubChem CID 135343227) has the molecular formula C26H23N5O5 and a molecular weight of 485.50 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-8-yl]carbamate
PubChem CID135343227
Molecular FormulaC26H23N5O5
Molecular Weight485.50 g/mol
Exact Mass485.17
IUPAC Nametert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-8-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-n2c(=O)oc3ccccc32)cc2cc(NC(=O)C3CC3C#N)ncc12
InChIInChI=1S/C26H23N5O5/c1-26(2,3)36-24(33)29-19-11-16(31-20-6-4-5-7-21(20)35-25(31)34)8-14-10-22(28-13-18(14)19)30-23(32)17-9-15(17)12-27/h4-8,10-11,13,15,17H,9H2,1-3H3,(H,29,33)(H,28,30,32)
InChIKeyHPOYKUXOXCEJIH-UHFFFAOYSA-N
XLogP4.58
TPSA139.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-8-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-8-yl]carbamate (CID 135343227) is tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-8-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(-n2c(=O)oc3ccccc32)cc2cc(NC(=O)C3CC3C#N)ncc12.
What is the InChIKey of tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-8-yl]carbamate?
The InChIKey is HPOYKUXOXCEJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O5/c1-26(2,3)36-24(33)29-19-11-16(31-20-6-4-5-7-21(20)35-25(31)34)8-14-10-22(28-13-18(14)19)30-23(32)17-9-15(17)12-27/h4-8,10-11,13,15,17H,9H2,1-3H3,(H,29,33)(H,28,30,32).
What are the key properties of tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-8-yl]carbamate?
tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-8-yl]carbamate has a molecular weight of 485.50 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-(2-oxo-1,3-benzoxazol-3-yl)isoquinolin-8-yl]carbamate is sourced from PubChem (CID 135343227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).