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

C33H45N7O2 — CID 72670421

IUPAC4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-(5-carbamoyl-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide
SMILESCC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)NC4C5CC6CC4CC(C(N)=O)(C6)C5)c4ccccc43)nc2)CC1
InChIInChI=1S/C33H45N7O2/c1-32(2,3)38-12-10-37(11-13-38)25-8-9-28(35-21-25)39-14-15-40(27-7-5-4-6-26(27)39)31(42)36-29-23-16-22-17-24(29)20-33(18-22,19-23)30(34)41/h4-9,21-24,29H,10-20H2,1-3H3,(H2,34,41)(H,36,42)
InChIKeyRZUKTDWPBQOSBE-UHFFFAOYSA-N
MW571.77 g/mol
LogP4.35
Rot. Bonds4

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

4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-(5-carbamoyl-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 72670421) has the molecular formula C33H45N7O2 and a molecular weight of 571.77 g/mol. Its IUPAC name is 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-(5-carbamoyl-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

Compound Name4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-(5-carbamoyl-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide
PubChem CID72670421
Molecular FormulaC33H45N7O2
Molecular Weight571.77 g/mol
Exact Mass571.36
IUPAC Name4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-(5-carbamoyl-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide
SMILESCC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)NC4C5CC6CC4CC(C(N)=O)(C6)C5)c4ccccc43)nc2)CC1
InChIInChI=1S/C33H45N7O2/c1-32(2,3)38-12-10-37(11-13-38)25-8-9-28(35-21-25)39-14-15-40(27-7-5-4-6-26(27)39)31(42)36-29-23-16-22-17-24(29)20-33(18-22,19-23)30(34)41/h4-9,21-24,29H,10-20H2,1-3H3,(H2,34,41)(H,36,42)
InChIKeyRZUKTDWPBQOSBE-UHFFFAOYSA-N
XLogP4.35
TPSA98.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.77
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-(5-carbamoyl-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide?
The IUPAC name of 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-(5-carbamoyl-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide (CID 72670421) is 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-(5-carbamoyl-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide.
What is the SMILES notation for 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-(5-carbamoyl-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide?
The canonical SMILES for 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-(5-carbamoyl-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide is CC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)NC4C5CC6CC4CC(C(N)=O)(C6)C5)c4ccccc43)nc2)CC1.
What is the InChIKey of 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-(5-carbamoyl-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide?
The InChIKey is RZUKTDWPBQOSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O2/c1-32(2,3)38-12-10-37(11-13-38)25-8-9-28(35-21-25)39-14-15-40(27-7-5-4-6-26(27)39)31(42)36-29-23-16-22-17-24(29)20-33(18-22,19-23)30(34)41/h4-9,21-24,29H,10-20H2,1-3H3,(H2,34,41)(H,36,42).
What are the key properties of 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-(5-carbamoyl-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide?
4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-(5-carbamoyl-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 571.77 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-(5-carbamoyl-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 72670421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).