methyl 2-[2-[(2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]-4-oxoquinazolin-3-yl]benzoate

C20H18N4O3 — CID 139587499

IUPACmethyl 2-[2-[(2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]-4-oxoquinazolin-3-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1c([C@@H]2CCC(N)=N2)nc2ccccc2c1=O
InChIInChI=1S/C20H18N4O3/c1-27-20(26)13-7-3-5-9-16(13)24-18(15-10-11-17(21)22-15)23-14-8-4-2-6-12(14)19(24)25/h2-9,15H,10-11H2,1H3,(H2,21,22)/t15-/m0/s1
InChIKeyYRDOREWIUUVFFE-HNNXBMFYSA-N
MW362.39 g/mol
LogP2.36
Rot. Bonds3

About methyl 2-[2-[(2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]-4-oxoquinazolin-3-yl]benzoate

methyl 2-[2-[(2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]-4-oxoquinazolin-3-yl]benzoate (PubChem CID 139587499) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl 2-[2-[(2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]-4-oxoquinazolin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]-4-oxoquinazolin-3-yl]benzoate
PubChem CID139587499
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Namemethyl 2-[2-[(2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]-4-oxoquinazolin-3-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1c([C@@H]2CCC(N)=N2)nc2ccccc2c1=O
InChIInChI=1S/C20H18N4O3/c1-27-20(26)13-7-3-5-9-16(13)24-18(15-10-11-17(21)22-15)23-14-8-4-2-6-12(14)19(24)25/h2-9,15H,10-11H2,1H3,(H2,21,22)/t15-/m0/s1
InChIKeyYRDOREWIUUVFFE-HNNXBMFYSA-N
XLogP2.36
TPSA99.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]-4-oxoquinazolin-3-yl]benzoate?
The IUPAC name of methyl 2-[2-[(2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]-4-oxoquinazolin-3-yl]benzoate (CID 139587499) is methyl 2-[2-[(2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]-4-oxoquinazolin-3-yl]benzoate.
What is the SMILES notation for methyl 2-[2-[(2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]-4-oxoquinazolin-3-yl]benzoate?
The canonical SMILES for methyl 2-[2-[(2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]-4-oxoquinazolin-3-yl]benzoate is COC(=O)c1ccccc1-n1c([C@@H]2CCC(N)=N2)nc2ccccc2c1=O.
What is the InChIKey of methyl 2-[2-[(2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]-4-oxoquinazolin-3-yl]benzoate?
The InChIKey is YRDOREWIUUVFFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-27-20(26)13-7-3-5-9-16(13)24-18(15-10-11-17(21)22-15)23-14-8-4-2-6-12(14)19(24)25/h2-9,15H,10-11H2,1H3,(H2,21,22)/t15-/m0/s1.
What are the key properties of methyl 2-[2-[(2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]-4-oxoquinazolin-3-yl]benzoate?
methyl 2-[2-[(2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]-4-oxoquinazolin-3-yl]benzoate has a molecular weight of 362.39 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2S)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]-4-oxoquinazolin-3-yl]benzoate is sourced from PubChem (CID 139587499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).