2-(dimethylamino)ethyl 2-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]-4-(2-oxoazepan-1-yl)hexanoate

C24H43N3O5 — CID 58013500

IUPAC2-(dimethylamino)ethyl 2-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]-4-(2-oxoazepan-1-yl)hexanoate
SMILESCCC(CC(C[C@@H](C)C(=O)N1CCOCC1)C(=O)OCCN(C)C)N1CCCCCC1=O
InChIInChI=1S/C24H43N3O5/c1-5-21(27-10-8-6-7-9-22(27)28)18-20(24(30)32-16-11-25(3)4)17-19(2)23(29)26-12-14-31-15-13-26/h19-21H,5-18H2,1-4H3/t19-,20?,21?/m1/s1
InChIKeyCSKBIWLJLPYKTM-QNGMFEMESA-N
MW453.62 g/mol
LogP2.16
Rot. Bonds11

About 2-(dimethylamino)ethyl 2-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]-4-(2-oxoazepan-1-yl)hexanoate

2-(dimethylamino)ethyl 2-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]-4-(2-oxoazepan-1-yl)hexanoate (PubChem CID 58013500) has the molecular formula C24H43N3O5 and a molecular weight of 453.62 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]-4-(2-oxoazepan-1-yl)hexanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]-4-(2-oxoazepan-1-yl)hexanoate
PubChem CID58013500
Molecular FormulaC24H43N3O5
Molecular Weight453.62 g/mol
Exact Mass453.32
IUPAC Name2-(dimethylamino)ethyl 2-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]-4-(2-oxoazepan-1-yl)hexanoate
SMILESCCC(CC(C[C@@H](C)C(=O)N1CCOCC1)C(=O)OCCN(C)C)N1CCCCCC1=O
InChIInChI=1S/C24H43N3O5/c1-5-21(27-10-8-6-7-9-22(27)28)18-20(24(30)32-16-11-25(3)4)17-19(2)23(29)26-12-14-31-15-13-26/h19-21H,5-18H2,1-4H3/t19-,20?,21?/m1/s1
InChIKeyCSKBIWLJLPYKTM-QNGMFEMESA-N
XLogP2.16
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.62
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]-4-(2-oxoazepan-1-yl)hexanoate?
The IUPAC name of 2-(dimethylamino)ethyl 2-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]-4-(2-oxoazepan-1-yl)hexanoate (CID 58013500) is 2-(dimethylamino)ethyl 2-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]-4-(2-oxoazepan-1-yl)hexanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]-4-(2-oxoazepan-1-yl)hexanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]-4-(2-oxoazepan-1-yl)hexanoate is CCC(CC(C[C@@H](C)C(=O)N1CCOCC1)C(=O)OCCN(C)C)N1CCCCCC1=O.
What is the InChIKey of 2-(dimethylamino)ethyl 2-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]-4-(2-oxoazepan-1-yl)hexanoate?
The InChIKey is CSKBIWLJLPYKTM-QNGMFEMESA-N. The full InChI is InChI=1S/C24H43N3O5/c1-5-21(27-10-8-6-7-9-22(27)28)18-20(24(30)32-16-11-25(3)4)17-19(2)23(29)26-12-14-31-15-13-26/h19-21H,5-18H2,1-4H3/t19-,20?,21?/m1/s1.
What are the key properties of 2-(dimethylamino)ethyl 2-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]-4-(2-oxoazepan-1-yl)hexanoate?
2-(dimethylamino)ethyl 2-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]-4-(2-oxoazepan-1-yl)hexanoate has a molecular weight of 453.62 g/mol, XLogP of 2.16, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-[(2R)-2-methyl-3-morpholin-4-yl-3-oxopropyl]-4-(2-oxoazepan-1-yl)hexanoate is sourced from PubChem (CID 58013500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).