methyl 3-[4-[2-amino-4-oxo-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-7-yl]phenyl]propanoate

C29H29N3O4 — CID 127027761

IUPACmethyl 3-[4-[2-amino-4-oxo-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-7-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
InChIInChI=1S/C29H29N3O4/c1-35-27(33)16-9-19-7-10-20(11-8-19)22-12-14-24-25(17-22)31-29(30)32(28(24)34)18-23-13-15-26(36-23)21-5-3-2-4-6-21/h2-8,10-12,14,17,23,26H,9,13,15-16,18H2,1H3,(H2,30,31)/t23-,26+/m0/s1
InChIKeyGXKJYSCBVVVXFY-JYFHCDHNSA-N
MW483.57 g/mol
LogP4.67
Rot. Bonds7

About methyl 3-[4-[2-amino-4-oxo-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-7-yl]phenyl]propanoate

methyl 3-[4-[2-amino-4-oxo-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-7-yl]phenyl]propanoate (PubChem CID 127027761) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is methyl 3-[4-[2-amino-4-oxo-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-7-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-amino-4-oxo-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-7-yl]phenyl]propanoate
PubChem CID127027761
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Namemethyl 3-[4-[2-amino-4-oxo-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-7-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
InChIInChI=1S/C29H29N3O4/c1-35-27(33)16-9-19-7-10-20(11-8-19)22-12-14-24-25(17-22)31-29(30)32(28(24)34)18-23-13-15-26(36-23)21-5-3-2-4-6-21/h2-8,10-12,14,17,23,26H,9,13,15-16,18H2,1H3,(H2,30,31)/t23-,26+/m0/s1
InChIKeyGXKJYSCBVVVXFY-JYFHCDHNSA-N
XLogP4.67
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[4-[2-amino-4-oxo-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-7-yl]phenyl]propanoate with MolForge

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Related Compounds

CID 105539825
CID 105539825
CID 977664
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CID 4167316
CID 4167316
CID 85470144
CID 85470144
CID 127027434
CID 127027434
CID 127027435
CID 127027435
CID 127027436
CID 127027436
CID 127027762
CID 127027762
CID 127028385
CID 127028385
CID 127028386
CID 127028386
CID 127028711
CID 127028711
CID 127028712
CID 127028712

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-amino-4-oxo-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-7-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[2-amino-4-oxo-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-7-yl]phenyl]propanoate (CID 127027761) is methyl 3-[4-[2-amino-4-oxo-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-7-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-amino-4-oxo-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-7-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[2-amino-4-oxo-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-7-yl]phenyl]propanoate is COC(=O)CCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1.
What is the InChIKey of methyl 3-[4-[2-amino-4-oxo-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-7-yl]phenyl]propanoate?
The InChIKey is GXKJYSCBVVVXFY-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-35-27(33)16-9-19-7-10-20(11-8-19)22-12-14-24-25(17-22)31-29(30)32(28(24)34)18-23-13-15-26(36-23)21-5-3-2-4-6-21/h2-8,10-12,14,17,23,26H,9,13,15-16,18H2,1H3,(H2,30,31)/t23-,26+/m0/s1.
What are the key properties of methyl 3-[4-[2-amino-4-oxo-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-7-yl]phenyl]propanoate?
methyl 3-[4-[2-amino-4-oxo-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-7-yl]phenyl]propanoate has a molecular weight of 483.57 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-amino-4-oxo-3-[[(2S,5R)-5-phenyloxolan-2-yl]methyl]quinazolin-7-yl]phenyl]propanoate is sourced from PubChem (CID 127027761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).