N-[7-methyl-1-(3-morpholin-4-ylpropyl)-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide

C27H27N7O3S — CID 71768789

IUPACN-[7-methyl-1-(3-morpholin-4-ylpropyl)-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide
SMILESCc1nc2cc3c(cc2[nH]c1=O)nc(NC(=O)c1ccc(-c2ccncc2)s1)n3CCCN1CCOCC1
InChIInChI=1S/C27H27N7O3S/c1-17-25(35)30-19-15-21-22(16-20(19)29-17)34(10-2-9-33-11-13-37-14-12-33)27(31-21)32-26(36)24-4-3-23(38-24)18-5-7-28-8-6-18/h3-8,15-16H,2,9-14H2,1H3,(H,30,35)(H,31,32,36)
InChIKeyCQEKUIGFKRLXPF-UHFFFAOYSA-N
MW529.63 g/mol
LogP3.68
Rot. Bonds7

About N-[7-methyl-1-(3-morpholin-4-ylpropyl)-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide

N-[7-methyl-1-(3-morpholin-4-ylpropyl)-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide (PubChem CID 71768789) has the molecular formula C27H27N7O3S and a molecular weight of 529.63 g/mol. Its IUPAC name is N-[7-methyl-1-(3-morpholin-4-ylpropyl)-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[7-methyl-1-(3-morpholin-4-ylpropyl)-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide
PubChem CID71768789
Molecular FormulaC27H27N7O3S
Molecular Weight529.63 g/mol
Exact Mass529.19
IUPAC NameN-[7-methyl-1-(3-morpholin-4-ylpropyl)-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide
SMILESCc1nc2cc3c(cc2[nH]c1=O)nc(NC(=O)c1ccc(-c2ccncc2)s1)n3CCCN1CCOCC1
InChIInChI=1S/C27H27N7O3S/c1-17-25(35)30-19-15-21-22(16-20(19)29-17)34(10-2-9-33-11-13-37-14-12-33)27(31-21)32-26(36)24-4-3-23(38-24)18-5-7-28-8-6-18/h3-8,15-16H,2,9-14H2,1H3,(H,30,35)(H,31,32,36)
InChIKeyCQEKUIGFKRLXPF-UHFFFAOYSA-N
XLogP3.68
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[7-methyl-1-(3-morpholin-4-ylpropyl)-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide?
The IUPAC name of N-[7-methyl-1-(3-morpholin-4-ylpropyl)-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide (CID 71768789) is N-[7-methyl-1-(3-morpholin-4-ylpropyl)-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[7-methyl-1-(3-morpholin-4-ylpropyl)-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide?
The canonical SMILES for N-[7-methyl-1-(3-morpholin-4-ylpropyl)-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide is Cc1nc2cc3c(cc2[nH]c1=O)nc(NC(=O)c1ccc(-c2ccncc2)s1)n3CCCN1CCOCC1.
What is the InChIKey of N-[7-methyl-1-(3-morpholin-4-ylpropyl)-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide?
The InChIKey is CQEKUIGFKRLXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3S/c1-17-25(35)30-19-15-21-22(16-20(19)29-17)34(10-2-9-33-11-13-37-14-12-33)27(31-21)32-26(36)24-4-3-23(38-24)18-5-7-28-8-6-18/h3-8,15-16H,2,9-14H2,1H3,(H,30,35)(H,31,32,36).
What are the key properties of N-[7-methyl-1-(3-morpholin-4-ylpropyl)-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide?
N-[7-methyl-1-(3-morpholin-4-ylpropyl)-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide has a molecular weight of 529.63 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-methyl-1-(3-morpholin-4-ylpropyl)-6-oxo-5H-imidazo[4,5-g]quinoxalin-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide is sourced from PubChem (CID 71768789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).