methyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate

C18H30N4O4 — CID 45360795

IUPACmethyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CC[C@H]2CNC(=O)[C@H]3NCC[C@H]3N2C)CC1
InChIInChI=1S/C18H30N4O4/c1-21-13(11-20-17(24)16-14(21)5-8-19-16)3-4-15(23)22-9-6-12(7-10-22)18(25)26-2/h12-14,16,19H,3-11H2,1-2H3,(H,20,24)/t13-,14+,16-/m0/s1
InChIKeyGMICKUXFCNINFJ-LZWOXQAQSA-N
MW366.46 g/mol
LogP-0.66
Rot. Bonds4

About methyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate

methyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate (PubChem CID 45360795) has the molecular formula C18H30N4O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
PubChem CID45360795
Molecular FormulaC18H30N4O4
Molecular Weight366.46 g/mol
Exact Mass366.23
IUPAC Namemethyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CC[C@H]2CNC(=O)[C@H]3NCC[C@H]3N2C)CC1
InChIInChI=1S/C18H30N4O4/c1-21-13(11-20-17(24)16-14(21)5-8-19-16)3-4-15(23)22-9-6-12(7-10-22)18(25)26-2/h12-14,16,19H,3-11H2,1-2H3,(H,20,24)/t13-,14+,16-/m0/s1
InChIKeyGMICKUXFCNINFJ-LZWOXQAQSA-N
XLogP-0.66
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
CID 45361167
methyl 1-[3-[(2S,5aS,8aR)-6-cyclohexyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
CID 45361169
methyl 1-[3-[(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
CID 45361166
methyl 1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carboxylate;hydrochloride
CID 141428361
methyl 1-[2-amino-3-[[(2S)-3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate
CID 163386464
methyl 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 2238241
methyl 1-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 2238243
N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide
CID 3295452
N-[4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopropanecarboxamide
CID 3318584
1-acetyl-N-[4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide
CID 3715111
N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide
CID 11865872
N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopropanecarboxamide
CID 11865897

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate (CID 45360795) is methyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CC[C@H]2CNC(=O)[C@H]3NCC[C@H]3N2C)CC1.
What is the InChIKey of methyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate?
The InChIKey is GMICKUXFCNINFJ-LZWOXQAQSA-N. The full InChI is InChI=1S/C18H30N4O4/c1-21-13(11-20-17(24)16-14(21)5-8-19-16)3-4-15(23)22-9-6-12(7-10-22)18(25)26-2/h12-14,16,19H,3-11H2,1-2H3,(H,20,24)/t13-,14+,16-/m0/s1.
What are the key properties of methyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate?
methyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate has a molecular weight of 366.46 g/mol, XLogP of -0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 45360795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).