tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate

C41H38ClN5O6S — CID 157169665

IUPACtert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5c4cc(Cc4cc6ccccc6cn4)n5S(=O)(=O)c4ccccc4)c3O2)CC1
InChIInChI=1S/C41H38ClN5O6S/c1-41(2,3)53-40(49)46-17-15-45(16-18-46)39(48)36-21-28-19-29(42)22-34(37(28)52-36)33-13-14-43-38-35(33)24-31(47(38)54(50,51)32-11-5-4-6-12-32)23-30-20-26-9-7-8-10-27(26)25-44-30/h4-14,19-20,22,24-25,36H,15-18,21,23H2,1-3H3
InChIKeyOMYBTNUSTCFGOQ-UHFFFAOYSA-N
MW764.30 g/mol
LogP7.12
Rot. Bonds6

About tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate (PubChem CID 157169665) has the molecular formula C41H38ClN5O6S and a molecular weight of 764.30 g/mol. Its IUPAC name is tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate
PubChem CID157169665
Molecular FormulaC41H38ClN5O6S
Molecular Weight764.30 g/mol
Exact Mass763.22
IUPAC Nametert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5c4cc(Cc4cc6ccccc6cn4)n5S(=O)(=O)c4ccccc4)c3O2)CC1
InChIInChI=1S/C41H38ClN5O6S/c1-41(2,3)53-40(49)46-17-15-45(16-18-46)39(48)36-21-28-19-29(42)22-34(37(28)52-36)33-13-14-43-38-35(33)24-31(47(38)54(50,51)32-11-5-4-6-12-32)23-30-20-26-9-7-8-10-27(26)25-44-30/h4-14,19-20,22,24-25,36H,15-18,21,23H2,1-3H3
InChIKeyOMYBTNUSTCFGOQ-UHFFFAOYSA-N
XLogP7.12
TPSA123.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.30
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate (CID 157169665) is tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5c4cc(Cc4cc6ccccc6cn4)n5S(=O)(=O)c4ccccc4)c3O2)CC1.
What is the InChIKey of tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is OMYBTNUSTCFGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38ClN5O6S/c1-41(2,3)53-40(49)46-17-15-45(16-18-46)39(48)36-21-28-19-29(42)22-34(37(28)52-36)33-13-14-43-38-35(33)24-31(47(38)54(50,51)32-11-5-4-6-12-32)23-30-20-26-9-7-8-10-27(26)25-44-30/h4-14,19-20,22,24-25,36H,15-18,21,23H2,1-3H3.
What are the key properties of tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 764.30 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[1-(benzenesulfonyl)-2-(isoquinolin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 157169665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).