methyl 1-[3-(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

C24H40N4O4 — CID 75111944

IUPACmethyl 1-[3-(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
SMILESCOC(=O)C1CCN(C(=O)CCC2CNC(=O)C3C(CCN3C3CCCCC3)N2C)CC1
InChIInChI=1S/C24H40N4O4/c1-26-19(8-9-21(29)27-13-10-17(11-14-27)24(31)32-2)16-25-23(30)22-20(26)12-15-28(22)18-6-4-3-5-7-18/h17-20,22H,3-16H2,1-2H3,(H,25,30)
InChIKeyQRPQHNOJOOFTMP-UHFFFAOYSA-N
MW448.61 g/mol
LogP1.38
Rot. Bonds5

About methyl 1-[3-(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

methyl 1-[3-(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 (PubChem CID 75111944) has the molecular formula C24H40N4O4 and a molecular weight of 448.61 g/mol. Its IUPAC name is methyl 1-[3-(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.

Molecular Properties

Compound Namemethyl 1-[3-(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
PubChem CID75111944
Molecular FormulaC24H40N4O4
Molecular Weight448.61 g/mol
Exact Mass448.30
IUPAC Namemethyl 1-[3-(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
SMILESCOC(=O)C1CCN(C(=O)CCC2CNC(=O)C3C(CCN3C3CCCCC3)N2C)CC1
InChIInChI=1S/C24H40N4O4/c1-26-19(8-9-21(29)27-13-10-17(11-14-27)24(31)32-2)16-25-23(30)22-20(26)12-15-28(22)18-6-4-3-5-7-18/h17-20,22H,3-16H2,1-2H3,(H,25,30)
InChIKeyQRPQHNOJOOFTMP-UHFFFAOYSA-N
XLogP1.38
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[3-(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 with MolForge

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Related Compounds

methyl 1-[3-[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 75111940
(2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-6-(1-methylpiperidin-4-yl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361193
methyl 1-[3-[6-[(4-fluorophenyl)methyl]-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 75111934
3-[(2S,5aS,8aS)-6-cyclohexyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide
CID 163050323
(2S,5aS,8aR)-6-cyclohexyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360897
1-methyl-6-(oxan-4-yl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 75111754
(2S,5aS,8aS)-1,6-dimethyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 163175996
(2S,5aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360861
4-[[(2S,5aS,8aS)-1-methyl-5-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
CID 163139779
(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 162799051
1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 75111657
1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-6-(piperidin-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 163126952

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(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?
The IUPAC name of methyl 1-[3-(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 75111944) is methyl 1-[3-(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.
What is the SMILES notation for methyl 1-[3-(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?
The canonical SMILES for methyl 1-[3-(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 is COC(=O)C1CCN(C(=O)CCC2CNC(=O)C3C(CCN3C3CCCCC3)N2C)CC1.
What is the InChIKey of methyl 1-[3-(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?
The InChIKey is QRPQHNOJOOFTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O4/c1-26-19(8-9-21(29)27-13-10-17(11-14-27)24(31)32-2)16-25-23(30)22-20(26)12-15-28(22)18-6-4-3-5-7-18/h17-20,22H,3-16H2,1-2H3,(H,25,30).
What are the key properties of methyl 1-[3-(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?
methyl 1-[3-(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 has a molecular weight of 448.61 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(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 is sourced from PubChem (CID 75111944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).