N-(5-carbamoyl-2-adamantyl)-4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxamide

C31H34N6O3 — CID 73356463

IUPACN-(5-carbamoyl-2-adamantyl)-4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxamide
SMILESCOc1ccc(-c2cnc(N3CCN(C(=O)NC4C5CC6CC4CC(C(N)=O)(C6)C5)c4ccccc43)nc2)cc1
InChIInChI=1S/C31H34N6O3/c1-40-24-8-6-20(7-9-24)23-17-33-29(34-18-23)36-10-11-37(26-5-3-2-4-25(26)36)30(39)35-27-21-12-19-13-22(27)16-31(14-19,15-21)28(32)38/h2-9,17-19,21-22,27H,10-16H2,1H3,(H2,32,38)(H,35,39)
InChIKeySAJCFTZASJAEDN-UHFFFAOYSA-N
MW538.65 g/mol
LogP4.50
Rot. Bonds5

About N-(5-carbamoyl-2-adamantyl)-4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxamide

N-(5-carbamoyl-2-adamantyl)-4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 73356463) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-(5-carbamoyl-2-adamantyl)-4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-adamantyl)-4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxamide
PubChem CID73356463
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC NameN-(5-carbamoyl-2-adamantyl)-4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxamide
SMILESCOc1ccc(-c2cnc(N3CCN(C(=O)NC4C5CC6CC4CC(C(N)=O)(C6)C5)c4ccccc43)nc2)cc1
InChIInChI=1S/C31H34N6O3/c1-40-24-8-6-20(7-9-24)23-17-33-29(34-18-23)36-10-11-37(26-5-3-2-4-25(26)36)30(39)35-27-21-12-19-13-22(27)16-31(14-19,15-21)28(32)38/h2-9,17-19,21-22,27H,10-16H2,1H3,(H2,32,38)(H,35,39)
InChIKeySAJCFTZASJAEDN-UHFFFAOYSA-N
XLogP4.50
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(5-carbamoyl-2-adamantyl)-4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-adamantyl)-4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-adamantyl)-4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxamide (CID 73356463) is N-(5-carbamoyl-2-adamantyl)-4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-adamantyl)-4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-adamantyl)-4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxamide is COc1ccc(-c2cnc(N3CCN(C(=O)NC4C5CC6CC4CC(C(N)=O)(C6)C5)c4ccccc43)nc2)cc1.
What is the InChIKey of N-(5-carbamoyl-2-adamantyl)-4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxamide?
The InChIKey is SAJCFTZASJAEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-40-24-8-6-20(7-9-24)23-17-33-29(34-18-23)36-10-11-37(26-5-3-2-4-25(26)36)30(39)35-27-21-12-19-13-22(27)16-31(14-19,15-21)28(32)38/h2-9,17-19,21-22,27H,10-16H2,1H3,(H2,32,38)(H,35,39).
What are the key properties of N-(5-carbamoyl-2-adamantyl)-4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxamide?
N-(5-carbamoyl-2-adamantyl)-4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-adamantyl)-4-[5-(4-methoxyphenyl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 73356463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).