N-(5-carbamoyl-2-adamantyl)-4-[3-methyl-5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide

C31H41N7O4S — CID 77198748

IUPACN-(5-carbamoyl-2-adamantyl)-4-[3-methyl-5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
SMILESCc1cc(N2CCN(S(C)(=O)=O)CC2)cnc1N1CCN(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)c2ccccc21
InChIInChI=1S/C31H41N7O4S/c1-20-13-24(35-7-9-36(10-8-35)43(2,41)42)19-33-28(20)37-11-12-38(26-6-4-3-5-25(26)37)30(40)34-27-22-14-21-15-23(27)18-31(16-21,17-22)29(32)39/h3-6,13,19,21-23,27H,7-12,14-18H2,1-2H3,(H2,32,39)(H,34,40)
InChIKeyDPKWDHRHWIWWHC-UHFFFAOYSA-N
MW607.78 g/mol
LogP2.82
Rot. Bonds5

About N-(5-carbamoyl-2-adamantyl)-4-[3-methyl-5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide

N-(5-carbamoyl-2-adamantyl)-4-[3-methyl-5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 77198748) has the molecular formula C31H41N7O4S and a molecular weight of 607.78 g/mol. Its IUPAC name is N-(5-carbamoyl-2-adamantyl)-4-[3-methyl-5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-adamantyl)-4-[3-methyl-5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
PubChem CID77198748
Molecular FormulaC31H41N7O4S
Molecular Weight607.78 g/mol
Exact Mass607.29
IUPAC NameN-(5-carbamoyl-2-adamantyl)-4-[3-methyl-5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
SMILESCc1cc(N2CCN(S(C)(=O)=O)CC2)cnc1N1CCN(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)c2ccccc21
InChIInChI=1S/C31H41N7O4S/c1-20-13-24(35-7-9-36(10-8-35)43(2,41)42)19-33-28(20)37-11-12-38(26-6-4-3-5-25(26)37)30(40)34-27-22-14-21-15-23(27)18-31(16-21,17-22)29(32)39/h3-6,13,19,21-23,27H,7-12,14-18H2,1-2H3,(H2,32,39)(H,34,40)
InChIKeyDPKWDHRHWIWWHC-UHFFFAOYSA-N
XLogP2.82
TPSA132.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.78
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-adamantyl)-4-[3-methyl-5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-adamantyl)-4-[3-methyl-5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide (CID 77198748) is N-(5-carbamoyl-2-adamantyl)-4-[3-methyl-5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-adamantyl)-4-[3-methyl-5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-adamantyl)-4-[3-methyl-5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide is Cc1cc(N2CCN(S(C)(=O)=O)CC2)cnc1N1CCN(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)c2ccccc21.
What is the InChIKey of N-(5-carbamoyl-2-adamantyl)-4-[3-methyl-5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide?
The InChIKey is DPKWDHRHWIWWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O4S/c1-20-13-24(35-7-9-36(10-8-35)43(2,41)42)19-33-28(20)37-11-12-38(26-6-4-3-5-25(26)37)30(40)34-27-22-14-21-15-23(27)18-31(16-21,17-22)29(32)39/h3-6,13,19,21-23,27H,7-12,14-18H2,1-2H3,(H2,32,39)(H,34,40).
What are the key properties of N-(5-carbamoyl-2-adamantyl)-4-[3-methyl-5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide?
N-(5-carbamoyl-2-adamantyl)-4-[3-methyl-5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 607.78 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-adamantyl)-4-[3-methyl-5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 77198748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).