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

C19H32N4O4 — CID 45361170

IUPACmethyl 1-[3-[(2S,5aS,8aR)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3C)N2C)CC1
InChIInChI=1S/C19H32N4O4/c1-21-9-8-15-17(21)18(25)20-12-14(22(15)2)4-5-16(24)23-10-6-13(7-11-23)19(26)27-3/h13-15,17H,4-12H2,1-3H3,(H,20,25)/t14-,15+,17-/m0/s1
InChIKeyCNIYOEXLKFKLJB-UXLLHSPISA-N
MW380.49 g/mol
LogP-0.32
Rot. Bonds4

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

methyl 1-[3-[(2S,5aS,8aR)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate (PubChem CID 45361170) has the molecular formula C19H32N4O4 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl 1-[3-[(2S,5aS,8aR)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(2S,5aS,8aR)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
PubChem CID45361170
Molecular FormulaC19H32N4O4
Molecular Weight380.49 g/mol
Exact Mass380.24
IUPAC Namemethyl 1-[3-[(2S,5aS,8aR)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3C)N2C)CC1
InChIInChI=1S/C19H32N4O4/c1-21-9-8-15-17(21)18(25)20-12-14(22(15)2)4-5-16(24)23-10-6-13(7-11-23)19(26)27-3/h13-15,17H,4-12H2,1-3H3,(H,20,25)/t14-,15+,17-/m0/s1
InChIKeyCNIYOEXLKFKLJB-UXLLHSPISA-N
XLogP-0.32
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361145
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
3-[(2S,5aS,8aR)-1-methyl-6-(1-methylpiperidin-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide
CID 45361096
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-[2-amino-3-[[(2S)-3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]propyl]piperidine-4-carboxylate
CID 163386464
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]cyclobutanecarboxamide
CID 3673928
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]-3,3-dimethylbutanamide
CID 11865890
methyl 1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 22691369

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(2S,5aS,8aR)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-[(2S,5aS,8aR)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate (CID 45361170) is methyl 1-[3-[(2S,5aS,8aR)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[(2S,5aS,8aR)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-[(2S,5aS,8aR)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[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]3[C@@H](CCN3C)N2C)CC1.
What is the InChIKey of methyl 1-[3-[(2S,5aS,8aR)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate?
The InChIKey is CNIYOEXLKFKLJB-UXLLHSPISA-N. The full InChI is InChI=1S/C19H32N4O4/c1-21-9-8-15-17(21)18(25)20-12-14(22(15)2)4-5-16(24)23-10-6-13(7-11-23)19(26)27-3/h13-15,17H,4-12H2,1-3H3,(H,20,25)/t14-,15+,17-/m0/s1.
What are the key properties of methyl 1-[3-[(2S,5aS,8aR)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate?
methyl 1-[3-[(2S,5aS,8aR)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate has a molecular weight of 380.49 g/mol, XLogP of -0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(2S,5aS,8aR)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 45361170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).