methyl 3-[(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate

C20H29N3O3 — CID 163154014

IUPACmethyl 3-[(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate
SMILESCOC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@H](CCN2Cc2ccc(C)cc2)N1C
InChIInChI=1S/C20H29N3O3/c1-14-4-6-15(7-5-14)13-23-11-10-17-19(23)20(25)21-12-16(22(17)2)8-9-18(24)26-3/h4-7,16-17,19H,8-13H2,1-3H3,(H,21,25)/t16-,17-,19-/m0/s1
InChIKeyOKLFRQKZEQUZCN-LNLFQRSKSA-N
MW359.47 g/mol
LogP1.32
Rot. Bonds5

About methyl 3-[(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate

methyl 3-[(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate (PubChem CID 163154014) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is methyl 3-[(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate
PubChem CID163154014
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Namemethyl 3-[(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate
SMILESCOC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@H](CCN2Cc2ccc(C)cc2)N1C
InChIInChI=1S/C20H29N3O3/c1-14-4-6-15(7-5-14)13-23-11-10-17-19(23)20(25)21-12-16(22(17)2)8-9-18(24)26-3/h4-7,16-17,19H,8-13H2,1-3H3,(H,21,25)/t16-,17-,19-/m0/s1
InChIKeyOKLFRQKZEQUZCN-LNLFQRSKSA-N
XLogP1.32
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)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 162796510
2-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-[(4-methylphenyl)methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 75111960
methyl 3-[6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate
CID 75111601
methyl 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]propanoate
CID 45360810
(2S,5aS,8aR)-1-methyl-6-[(4-methylphenyl)methyl]-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 45360987
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
4-[[(2R,5aR,8aR)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
CID 162806976
(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
(2R,5aR,8aR)-6-[[4-(dimethylamino)phenyl]methyl]-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 163147073
3-[6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-prop-2-ynylpropanamide
CID 75111586
3-[(2S,5aS,8aR)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide
CID 45360958

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate?
The IUPAC name of methyl 3-[(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate (CID 163154014) is methyl 3-[(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate is COC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@H](CCN2Cc2ccc(C)cc2)N1C.
What is the InChIKey of methyl 3-[(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate?
The InChIKey is OKLFRQKZEQUZCN-LNLFQRSKSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-14-4-6-15(7-5-14)13-23-11-10-17-19(23)20(25)21-12-16(22(17)2)8-9-18(24)26-3/h4-7,16-17,19H,8-13H2,1-3H3,(H,21,25)/t16-,17-,19-/m0/s1.
What are the key properties of methyl 3-[(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate?
methyl 3-[(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate has a molecular weight of 359.47 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate is sourced from PubChem (CID 163154014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).