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

C32H41N7O4S — CID 73353391

IUPACN-(5-carbamoyl-2-adamantyl)-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)C(C3)C2
InChIInChI=1S/C32H41N7O4S/c33-30(40)32-17-21-15-22(18-32)29(23(16-21)19-32)35-31(41)39-14-13-38(26-3-1-2-4-27(26)39)28-8-5-24(20-34-28)36-9-11-37(12-10-36)44(42,43)25-6-7-25/h1-5,8,20-23,25,29H,6-7,9-19H2,(H2,33,40)(H,35,41)
InChIKeyAKWMGLFHWVBCBK-UHFFFAOYSA-N
MW619.79 g/mol
LogP3.04
Rot. Bonds6

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

N-(5-carbamoyl-2-adamantyl)-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 73353391) has the molecular formula C32H41N7O4S and a molecular weight of 619.79 g/mol. Its IUPAC name is N-(5-carbamoyl-2-adamantyl)-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-adamantyl)-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
PubChem CID73353391
Molecular FormulaC32H41N7O4S
Molecular Weight619.79 g/mol
Exact Mass619.29
IUPAC NameN-(5-carbamoyl-2-adamantyl)-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)C(C3)C2
InChIInChI=1S/C32H41N7O4S/c33-30(40)32-17-21-15-22(18-32)29(23(16-21)19-32)35-31(41)39-14-13-38(26-3-1-2-4-27(26)39)28-8-5-24(20-34-28)36-9-11-37(12-10-36)44(42,43)25-6-7-25/h1-5,8,20-23,25,29H,6-7,9-19H2,(H2,33,40)(H,35,41)
InChIKeyAKWMGLFHWVBCBK-UHFFFAOYSA-N
XLogP3.04
TPSA132.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.79
LogP ≤ 53.04
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-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-adamantyl)-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide (CID 73353391) is N-(5-carbamoyl-2-adamantyl)-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-adamantyl)-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-adamantyl)-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)C(C3)C2.
What is the InChIKey of N-(5-carbamoyl-2-adamantyl)-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide?
The InChIKey is AKWMGLFHWVBCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O4S/c33-30(40)32-17-21-15-22(18-32)29(23(16-21)19-32)35-31(41)39-14-13-38(26-3-1-2-4-27(26)39)28-8-5-24(20-34-28)36-9-11-37(12-10-36)44(42,43)25-6-7-25/h1-5,8,20-23,25,29H,6-7,9-19H2,(H2,33,40)(H,35,41).
What are the key properties of N-(5-carbamoyl-2-adamantyl)-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide?
N-(5-carbamoyl-2-adamantyl)-4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 619.79 g/mol, XLogP of 3.04, 6 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-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 73353391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).