methyl 1-[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]propanoyl]piperidine-4-carboxylate

C24H41N5O4 — CID 45361155

IUPACmethyl 1-[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]propanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3C3CCN(C)CC3)N2C)CC1
InChIInChI=1S/C24H41N5O4/c1-26-11-8-18(9-12-26)29-15-10-20-22(29)23(31)25-16-19(27(20)2)4-5-21(30)28-13-6-17(7-14-28)24(32)33-3/h17-20,22H,4-16H2,1-3H3,(H,25,31)/t19-,20+,22-/m0/s1
InChIKeyBDOWQTNYOUWPOW-VWPQPMDRSA-N
MW463.62 g/mol
LogP0.15
Rot. Bonds5

About methyl 1-[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]propanoyl]piperidine-4-carboxylate

methyl 1-[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]propanoyl]piperidine-4-carboxylate (PubChem CID 45361155) has the molecular formula C24H41N5O4 and a molecular weight of 463.62 g/mol. Its IUPAC name is methyl 1-[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]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[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]propanoyl]piperidine-4-carboxylate
PubChem CID45361155
Molecular FormulaC24H41N5O4
Molecular Weight463.62 g/mol
Exact Mass463.32
IUPAC Namemethyl 1-[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]propanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3C3CCN(C)CC3)N2C)CC1
InChIInChI=1S/C24H41N5O4/c1-26-11-8-18(9-12-26)29-15-10-20-22(29)23(31)25-16-19(27(20)2)4-5-21(30)28-13-6-17(7-14-28)24(32)33-3/h17-20,22H,4-16H2,1-3H3,(H,25,31)/t19-,20+,22-/m0/s1
InChIKeyBDOWQTNYOUWPOW-VWPQPMDRSA-N
XLogP0.15
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[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]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-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)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6-(1-methylpiperidin-4-yl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361139
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-[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-[3-[(2S,5aS,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
CID 45361156
methyl 1-[3-[(2S,5aS,8aR)-6-(cyclopropylmethyl)-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 45361165
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
Methyl 1-[3-(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 75111577
1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6-(1-methylpiperidin-4-yl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 75111915
methyl 1-[3-[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]propanoyl]piperidine-4-carboxylate
CID 75111930

Frequently Asked Questions

What is the IUPAC name of methyl 1-[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]propanoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[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]propanoyl]piperidine-4-carboxylate (CID 45361155) is methyl 1-[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]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[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]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[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]propanoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3C3CCN(C)CC3)N2C)CC1.
What is the InChIKey of methyl 1-[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]propanoyl]piperidine-4-carboxylate?
The InChIKey is BDOWQTNYOUWPOW-VWPQPMDRSA-N. The full InChI is InChI=1S/C24H41N5O4/c1-26-11-8-18(9-12-26)29-15-10-20-22(29)23(31)25-16-19(27(20)2)4-5-21(30)28-13-6-17(7-14-28)24(32)33-3/h17-20,22H,4-16H2,1-3H3,(H,25,31)/t19-,20+,22-/m0/s1.
What are the key properties of methyl 1-[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]propanoyl]piperidine-4-carboxylate?
methyl 1-[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]propanoyl]piperidine-4-carboxylate has a molecular weight of 463.62 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[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]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 45361155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).