ethyl 4-[1-(1-cyclododecylpyrrolidin-2-yl)propan-2-yl]-3-oxoquinoxaline-2-carboxylate

C30H45N3O3 — CID 143769609

IUPACethyl 4-[1-(1-cyclododecylpyrrolidin-2-yl)propan-2-yl]-3-oxoquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2n(C(C)CC2CCCN2C2CCCCCCCCCCC2)c1=O
InChIInChI=1S/C30H45N3O3/c1-3-36-30(35)28-29(34)33(27-20-14-13-19-26(27)31-28)23(2)22-25-18-15-21-32(25)24-16-11-9-7-5-4-6-8-10-12-17-24/h13-14,19-20,23-25H,3-12,15-18,21-22H2,1-2H3
InChIKeySVCZXHCXBWNBLQ-UHFFFAOYSA-N
MW495.71 g/mol
LogP6.66
Rot. Bonds6

About ethyl 4-[1-(1-cyclododecylpyrrolidin-2-yl)propan-2-yl]-3-oxoquinoxaline-2-carboxylate

ethyl 4-[1-(1-cyclododecylpyrrolidin-2-yl)propan-2-yl]-3-oxoquinoxaline-2-carboxylate (PubChem CID 143769609) has the molecular formula C30H45N3O3 and a molecular weight of 495.71 g/mol. Its IUPAC name is ethyl 4-[1-(1-cyclododecylpyrrolidin-2-yl)propan-2-yl]-3-oxoquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(1-cyclododecylpyrrolidin-2-yl)propan-2-yl]-3-oxoquinoxaline-2-carboxylate
PubChem CID143769609
Molecular FormulaC30H45N3O3
Molecular Weight495.71 g/mol
Exact Mass495.35
IUPAC Nameethyl 4-[1-(1-cyclododecylpyrrolidin-2-yl)propan-2-yl]-3-oxoquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2n(C(C)CC2CCCN2C2CCCCCCCCCCC2)c1=O
InChIInChI=1S/C30H45N3O3/c1-3-36-30(35)28-29(34)33(27-20-14-13-19-26(27)31-28)23(2)22-25-18-15-21-32(25)24-16-11-9-7-5-4-6-8-10-12-17-24/h13-14,19-20,23-25H,3-12,15-18,21-22H2,1-2H3
InChIKeySVCZXHCXBWNBLQ-UHFFFAOYSA-N
XLogP6.66
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(1-cyclododecylpyrrolidin-2-yl)propan-2-yl]-3-oxoquinoxaline-2-carboxylate?
The IUPAC name of ethyl 4-[1-(1-cyclododecylpyrrolidin-2-yl)propan-2-yl]-3-oxoquinoxaline-2-carboxylate (CID 143769609) is ethyl 4-[1-(1-cyclododecylpyrrolidin-2-yl)propan-2-yl]-3-oxoquinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 4-[1-(1-cyclododecylpyrrolidin-2-yl)propan-2-yl]-3-oxoquinoxaline-2-carboxylate?
The canonical SMILES for ethyl 4-[1-(1-cyclododecylpyrrolidin-2-yl)propan-2-yl]-3-oxoquinoxaline-2-carboxylate is CCOC(=O)c1nc2ccccc2n(C(C)CC2CCCN2C2CCCCCCCCCCC2)c1=O.
What is the InChIKey of ethyl 4-[1-(1-cyclododecylpyrrolidin-2-yl)propan-2-yl]-3-oxoquinoxaline-2-carboxylate?
The InChIKey is SVCZXHCXBWNBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O3/c1-3-36-30(35)28-29(34)33(27-20-14-13-19-26(27)31-28)23(2)22-25-18-15-21-32(25)24-16-11-9-7-5-4-6-8-10-12-17-24/h13-14,19-20,23-25H,3-12,15-18,21-22H2,1-2H3.
What are the key properties of ethyl 4-[1-(1-cyclododecylpyrrolidin-2-yl)propan-2-yl]-3-oxoquinoxaline-2-carboxylate?
ethyl 4-[1-(1-cyclododecylpyrrolidin-2-yl)propan-2-yl]-3-oxoquinoxaline-2-carboxylate has a molecular weight of 495.71 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(1-cyclododecylpyrrolidin-2-yl)propan-2-yl]-3-oxoquinoxaline-2-carboxylate is sourced from PubChem (CID 143769609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).