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

C16H25N5O3 — CID 75111601

IUPACmethyl 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
SMILESCOC(=O)CCC1CNC(=O)C2C(CCN2Cc2ncc[nH]2)N1C
InChIInChI=1S/C16H25N5O3/c1-20-11(3-4-14(22)24-2)9-19-16(23)15-12(20)5-8-21(15)10-13-17-6-7-18-13/h6-7,11-12,15H,3-5,8-10H2,1-2H3,(H,17,18)(H,19,23)
InChIKeyMULIAZPZYCEFIP-UHFFFAOYSA-N
MW335.41 g/mol
LogP-0.26
Rot. Bonds5

About 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

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 (PubChem CID 75111601) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID75111601
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Namemethyl 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
SMILESCOC(=O)CCC1CNC(=O)C2C(CCN2Cc2ncc[nH]2)N1C
InChIInChI=1S/C16H25N5O3/c1-20-11(3-4-14(22)24-2)9-19-16(23)15-12(20)5-8-21(15)10-13-17-6-7-18-13/h6-7,11-12,15H,3-5,8-10H2,1-2H3,(H,17,18)(H,19,23)
InChIKeyMULIAZPZYCEFIP-UHFFFAOYSA-N
XLogP-0.26
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCC1CNC(=O)C2C(CCN2Cc2ncc[nH]2)N1C.
What is the InChIKey of 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?
The InChIKey is MULIAZPZYCEFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-20-11(3-4-14(22)24-2)9-19-16(23)15-12(20)5-8-21(15)10-13-17-6-7-18-13/h6-7,11-12,15H,3-5,8-10H2,1-2H3,(H,17,18)(H,19,23).
What are the key properties of 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?
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 has a molecular weight of 335.41 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75111601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).