tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate

C26H28N4O4 — CID 137332643

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccc2cnc(-n3ccc4ccncc43)cc12
InChIInChI=1S/C26H28N4O4/c1-25(2,3)33-23(31)30(24(32)34-26(4,5)6)20-9-7-8-18-15-28-22(14-19(18)20)29-13-11-17-10-12-27-16-21(17)29/h7-16H,1-6H3
InChIKeyKXGXHCGLERLZFP-UHFFFAOYSA-N
MW460.53 g/mol
LogP6.25
Rot. Bonds2

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate (PubChem CID 137332643) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate
PubChem CID137332643
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccc2cnc(-n3ccc4ccncc43)cc12
InChIInChI=1S/C26H28N4O4/c1-25(2,3)33-23(31)30(24(32)34-26(4,5)6)20-9-7-8-18-15-28-22(14-19(18)20)29-13-11-17-10-12-27-16-21(17)29/h7-16H,1-6H3
InChIKeyKXGXHCGLERLZFP-UHFFFAOYSA-N
XLogP6.25
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate (CID 137332643) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccc2cnc(-n3ccc4ccncc43)cc12.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate?
The InChIKey is KXGXHCGLERLZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-25(2,3)33-23(31)30(24(32)34-26(4,5)6)20-9-7-8-18-15-28-22(14-19(18)20)29-13-11-17-10-12-27-16-21(17)29/h7-16H,1-6H3.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate has a molecular weight of 460.53 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate is sourced from PubChem (CID 137332643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).