1-[(2S)-2-aminopropanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one

C23H33N5O3 — CID 44561097

IUPAC1-[(2S)-2-aminopropanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one
SMILESCOc1cc(NC(C)CCCN2C(=O)CN(C(=O)[C@H](C)N)C2(C)C)c2ncccc2c1
InChIInChI=1S/C23H33N5O3/c1-15(26-19-13-18(31-5)12-17-9-6-10-25-21(17)19)8-7-11-27-20(29)14-28(23(27,3)4)22(30)16(2)24/h6,9-10,12-13,15-16,26H,7-8,11,14,24H2,1-5H3/t15?,16-/m0/s1
InChIKeyXHBFICJERBKPGW-LYKKTTPLSA-N
MW427.55 g/mol
LogP2.58
Rot. Bonds8

About 1-[(2S)-2-aminopropanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one

1-[(2S)-2-aminopropanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one (PubChem CID 44561097) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[(2S)-2-aminopropanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one.

Molecular Properties

Compound Name1-[(2S)-2-aminopropanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one
PubChem CID44561097
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name1-[(2S)-2-aminopropanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one
SMILESCOc1cc(NC(C)CCCN2C(=O)CN(C(=O)[C@H](C)N)C2(C)C)c2ncccc2c1
InChIInChI=1S/C23H33N5O3/c1-15(26-19-13-18(31-5)12-17-9-6-10-25-21(17)19)8-7-11-27-20(29)14-28(23(27,3)4)22(30)16(2)24/h6,9-10,12-13,15-16,26H,7-8,11,14,24H2,1-5H3/t15?,16-/m0/s1
InChIKeyXHBFICJERBKPGW-LYKKTTPLSA-N
XLogP2.58
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-aminopropanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one?
The IUPAC name of 1-[(2S)-2-aminopropanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one (CID 44561097) is 1-[(2S)-2-aminopropanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one.
What is the SMILES notation for 1-[(2S)-2-aminopropanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one?
The canonical SMILES for 1-[(2S)-2-aminopropanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one is COc1cc(NC(C)CCCN2C(=O)CN(C(=O)[C@H](C)N)C2(C)C)c2ncccc2c1.
What is the InChIKey of 1-[(2S)-2-aminopropanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one?
The InChIKey is XHBFICJERBKPGW-LYKKTTPLSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-15(26-19-13-18(31-5)12-17-9-6-10-25-21(17)19)8-7-11-27-20(29)14-28(23(27,3)4)22(30)16(2)24/h6,9-10,12-13,15-16,26H,7-8,11,14,24H2,1-5H3/t15?,16-/m0/s1.
What are the key properties of 1-[(2S)-2-aminopropanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one?
1-[(2S)-2-aminopropanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one has a molecular weight of 427.55 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-aminopropanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one is sourced from PubChem (CID 44561097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).