methyl 2-[2-(3-morpholin-4-yl-3-oxopropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propanoate

C18H28N4O4 — CID 70742260

IUPACmethyl 2-[2-(3-morpholin-4-yl-3-oxopropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propanoate
SMILESCOC(=O)C(C)N1CCCn2nc(CCC(=O)N3CCOCC3)cc2C1
InChIInChI=1S/C18H28N4O4/c1-14(18(24)25-2)21-6-3-7-22-16(13-21)12-15(19-22)4-5-17(23)20-8-10-26-11-9-20/h12,14H,3-11,13H2,1-2H3
InChIKeyMPYMUHFCHCUVPX-UHFFFAOYSA-N
MW364.45 g/mol
LogP0.44
Rot. Bonds5

About methyl 2-[2-(3-morpholin-4-yl-3-oxopropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propanoate

methyl 2-[2-(3-morpholin-4-yl-3-oxopropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propanoate (PubChem CID 70742260) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is methyl 2-[2-(3-morpholin-4-yl-3-oxopropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-(3-morpholin-4-yl-3-oxopropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propanoate
PubChem CID70742260
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Namemethyl 2-[2-(3-morpholin-4-yl-3-oxopropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propanoate
SMILESCOC(=O)C(C)N1CCCn2nc(CCC(=O)N3CCOCC3)cc2C1
InChIInChI=1S/C18H28N4O4/c1-14(18(24)25-2)21-6-3-7-22-16(13-21)12-15(19-22)4-5-17(23)20-8-10-26-11-9-20/h12,14H,3-11,13H2,1-2H3
InChIKeyMPYMUHFCHCUVPX-UHFFFAOYSA-N
XLogP0.44
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-morpholin-4-yl-3-oxopropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propanoate?
The IUPAC name of methyl 2-[2-(3-morpholin-4-yl-3-oxopropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propanoate (CID 70742260) is methyl 2-[2-(3-morpholin-4-yl-3-oxopropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propanoate.
What is the SMILES notation for methyl 2-[2-(3-morpholin-4-yl-3-oxopropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propanoate?
The canonical SMILES for methyl 2-[2-(3-morpholin-4-yl-3-oxopropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propanoate is COC(=O)C(C)N1CCCn2nc(CCC(=O)N3CCOCC3)cc2C1.
What is the InChIKey of methyl 2-[2-(3-morpholin-4-yl-3-oxopropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propanoate?
The InChIKey is MPYMUHFCHCUVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-14(18(24)25-2)21-6-3-7-22-16(13-21)12-15(19-22)4-5-17(23)20-8-10-26-11-9-20/h12,14H,3-11,13H2,1-2H3.
What are the key properties of methyl 2-[2-(3-morpholin-4-yl-3-oxopropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propanoate?
methyl 2-[2-(3-morpholin-4-yl-3-oxopropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propanoate has a molecular weight of 364.45 g/mol, XLogP of 0.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-morpholin-4-yl-3-oxopropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propanoate is sourced from PubChem (CID 70742260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).