N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide

C28H27N5OS — CID 135120927

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
SMILESCCn1c(C(=O)NCc2ccc3c(N)nccc3c2)cc(C)c1Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C28H27N5OS/c1-3-33-24(15-22-17-35-28(32-22)20-7-5-4-6-8-20)18(2)13-25(33)27(34)31-16-19-9-10-23-21(14-19)11-12-30-26(23)29/h4-14,17H,3,15-16H2,1-2H3,(H2,29,30)(H,31,34)
InChIKeyXGNPIYHFSIDBIG-UHFFFAOYSA-N
MW481.63 g/mol
LogP5.59
Rot. Bonds7

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide (PubChem CID 135120927) has the molecular formula C28H27N5OS and a molecular weight of 481.63 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
PubChem CID135120927
Molecular FormulaC28H27N5OS
Molecular Weight481.63 g/mol
Exact Mass481.19
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
SMILESCCn1c(C(=O)NCc2ccc3c(N)nccc3c2)cc(C)c1Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C28H27N5OS/c1-3-33-24(15-22-17-35-28(32-22)20-7-5-4-6-8-20)18(2)13-25(33)27(34)31-16-19-9-10-23-21(14-19)11-12-30-26(23)29/h4-14,17H,3,15-16H2,1-2H3,(H2,29,30)(H,31,34)
InChIKeyXGNPIYHFSIDBIG-UHFFFAOYSA-N
XLogP5.59
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide (CID 135120927) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide is CCn1c(C(=O)NCc2ccc3c(N)nccc3c2)cc(C)c1Cc1csc(-c2ccccc2)n1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
The InChIKey is XGNPIYHFSIDBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5OS/c1-3-33-24(15-22-17-35-28(32-22)20-7-5-4-6-8-20)18(2)13-25(33)27(34)31-16-19-9-10-23-21(14-19)11-12-30-26(23)29/h4-14,17H,3,15-16H2,1-2H3,(H2,29,30)(H,31,34).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide has a molecular weight of 481.63 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 135120927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).