ethane;ethyl 4-[4-(cyclododecylamino)heptan-2-yl]-3-oxoquinoxaline-2-carboxylate

C32H53N3O3 — CID 143929991

IUPACethane;ethyl 4-[4-(cyclododecylamino)heptan-2-yl]-3-oxoquinoxaline-2-carboxylate
SMILESCC.CCCC(CC(C)n1c(=O)c(C(=O)OCC)nc2ccccc21)NC1CCCCCCCCCCC1
InChIInChI=1S/C30H47N3O3.C2H6/c1-4-17-25(31-24-18-13-11-9-7-6-8-10-12-14-19-24)22-23(3)33-27-21-16-15-20-26(27)32-28(29(33)34)30(35)36-5-2;1-2/h15-16,20-21,23-25,31H,4-14,17-19,22H2,1-3H3;1-2H3
InChIKeyQLXXZQFZZPZDDK-UHFFFAOYSA-N
MW527.79 g/mol
LogP7.98
Rot. Bonds9

About ethane;ethyl 4-[4-(cyclododecylamino)heptan-2-yl]-3-oxoquinoxaline-2-carboxylate

ethane;ethyl 4-[4-(cyclododecylamino)heptan-2-yl]-3-oxoquinoxaline-2-carboxylate (PubChem CID 143929991) has the molecular formula C32H53N3O3 and a molecular weight of 527.79 g/mol. Its IUPAC name is ethane;ethyl 4-[4-(cyclododecylamino)heptan-2-yl]-3-oxoquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-[4-(cyclododecylamino)heptan-2-yl]-3-oxoquinoxaline-2-carboxylate
PubChem CID143929991
Molecular FormulaC32H53N3O3
Molecular Weight527.79 g/mol
Exact Mass527.41
IUPAC Nameethane;ethyl 4-[4-(cyclododecylamino)heptan-2-yl]-3-oxoquinoxaline-2-carboxylate
SMILESCC.CCCC(CC(C)n1c(=O)c(C(=O)OCC)nc2ccccc21)NC1CCCCCCCCCCC1
InChIInChI=1S/C30H47N3O3.C2H6/c1-4-17-25(31-24-18-13-11-9-7-6-8-10-12-14-19-24)22-23(3)33-27-21-16-15-20-26(27)32-28(29(33)34)30(35)36-5-2;1-2/h15-16,20-21,23-25,31H,4-14,17-19,22H2,1-3H3;1-2H3
InChIKeyQLXXZQFZZPZDDK-UHFFFAOYSA-N
XLogP7.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.79
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-[4-(cyclododecylamino)heptan-2-yl]-3-oxoquinoxaline-2-carboxylate?
The IUPAC name of ethane;ethyl 4-[4-(cyclododecylamino)heptan-2-yl]-3-oxoquinoxaline-2-carboxylate (CID 143929991) is ethane;ethyl 4-[4-(cyclododecylamino)heptan-2-yl]-3-oxoquinoxaline-2-carboxylate.
What is the SMILES notation for ethane;ethyl 4-[4-(cyclododecylamino)heptan-2-yl]-3-oxoquinoxaline-2-carboxylate?
The canonical SMILES for ethane;ethyl 4-[4-(cyclododecylamino)heptan-2-yl]-3-oxoquinoxaline-2-carboxylate is CC.CCCC(CC(C)n1c(=O)c(C(=O)OCC)nc2ccccc21)NC1CCCCCCCCCCC1.
What is the InChIKey of ethane;ethyl 4-[4-(cyclododecylamino)heptan-2-yl]-3-oxoquinoxaline-2-carboxylate?
The InChIKey is QLXXZQFZZPZDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3O3.C2H6/c1-4-17-25(31-24-18-13-11-9-7-6-8-10-12-14-19-24)22-23(3)33-27-21-16-15-20-26(27)32-28(29(33)34)30(35)36-5-2;1-2/h15-16,20-21,23-25,31H,4-14,17-19,22H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 4-[4-(cyclododecylamino)heptan-2-yl]-3-oxoquinoxaline-2-carboxylate?
ethane;ethyl 4-[4-(cyclododecylamino)heptan-2-yl]-3-oxoquinoxaline-2-carboxylate has a molecular weight of 527.79 g/mol, XLogP of 7.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-[4-(cyclododecylamino)heptan-2-yl]-3-oxoquinoxaline-2-carboxylate is sourced from PubChem (CID 143929991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).