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

C18H28N4O4 — CID 96576004

IUPACmethyl (2S)-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@H](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/t14-/m0/s1
InChIKeyMPYMUHFCHCUVPX-AWEZNQCLSA-N
MW364.45 g/mol
LogP0.44
Rot. Bonds5

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

methyl (2S)-2-[2-(3-morpholin-4-yl-3-oxopropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propanoate (PubChem CID 96576004) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is methyl (2S)-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 (2S)-2-[2-(3-morpholin-4-yl-3-oxopropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propanoate
PubChem CID96576004
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Namemethyl (2S)-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@H](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/t14-/m0/s1
InChIKeyMPYMUHFCHCUVPX-AWEZNQCLSA-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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Related Compounds

1-morpholin-4-yl-3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one
CID 72921641
(2R)-2-amino-1-[2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 72883225
3-[5-(2-methylpentyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 72936468
3-[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-1-morpholin-4-ylpropan-1-one
CID 70725890
1-[(2R)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propan-1-one
CID 95894355
3-[5-[(1,5-dimethylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 72863744
methyl (2R)-2-morpholin-4-ylpropanoate
CID 30030777
3-[5-(4-thiophen-2-ylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56897186
3-[5-(4-methoxypyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 70727313
3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 112547163
3-[5-(5-methylpyrazine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-propan-2-ylpropanamide
CID 72856640
3-[5-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 70771199

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-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 (2S)-2-[2-(3-morpholin-4-yl-3-oxopropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propanoate (CID 96576004) is methyl (2S)-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 (2S)-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 (2S)-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@H](C)N1CCCn2nc(CCC(=O)N3CCOCC3)cc2C1.
What is the InChIKey of methyl (2S)-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-AWEZNQCLSA-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/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[2-(3-morpholin-4-yl-3-oxopropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propanoate?
methyl (2S)-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 (2S)-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 96576004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).