5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide

C30H39N7O2 — CID 146322271

IUPAC5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)N(C)CCN(C)C)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIInChI=1S/C30H39N7O2/c1-20-11-14-24(15-12-20)37-28(31-27(32-37)30(39)34(5)18-17-33(3)4)22-13-16-25-26(19-22)36(23-9-7-8-10-23)21(2)29(38)35(25)6/h11-16,19,21,23H,7-10,17-18H2,1-6H3/t21-/m1/s1
InChIKeyMTHJWGNVANCBLC-OAQYLSRUSA-N
MW529.69 g/mol
LogP3.99
Rot. Bonds7

About 5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide

5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 146322271) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID146322271
Molecular FormulaC30H39N7O2
Molecular Weight529.69 g/mol
Exact Mass529.32
IUPAC Name5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)N(C)CCN(C)C)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIInChI=1S/C30H39N7O2/c1-20-11-14-24(15-12-20)37-28(31-27(32-37)30(39)34(5)18-17-33(3)4)22-13-16-25-26(19-22)36(23-9-7-8-10-23)21(2)29(38)35(25)6/h11-16,19,21,23H,7-10,17-18H2,1-6H3/t21-/m1/s1
InChIKeyMTHJWGNVANCBLC-OAQYLSRUSA-N
XLogP3.99
TPSA77.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide (CID 146322271) is 5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide is Cc1ccc(-n2nc(C(=O)N(C)CCN(C)C)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1.
What is the InChIKey of 5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is MTHJWGNVANCBLC-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H39N7O2/c1-20-11-14-24(15-12-20)37-28(31-27(32-37)30(39)34(5)18-17-33(3)4)22-13-16-25-26(19-22)36(23-9-7-8-10-23)21(2)29(38)35(25)6/h11-16,19,21,23H,7-10,17-18H2,1-6H3/t21-/m1/s1.
What are the key properties of 5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide?
5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 529.69 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146322271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).