methyl 4-[2-[(1S)-1-(2-methylpropylamino)ethyl]-4-oxoquinazolin-3-yl]butanoate

C19H27N3O3 — CID 808543

IUPACmethyl 4-[2-[(1S)-1-(2-methylpropylamino)ethyl]-4-oxoquinazolin-3-yl]butanoate
SMILESCOC(=O)CCCn1c([C@H](C)NCC(C)C)nc2ccccc2c1=O
InChIInChI=1S/C19H27N3O3/c1-13(2)12-20-14(3)18-21-16-9-6-5-8-15(16)19(24)22(18)11-7-10-17(23)25-4/h5-6,8-9,13-14,20H,7,10-12H2,1-4H3/t14-/m0/s1
InChIKeyLSHMDZDFVDYUDB-AWEZNQCLSA-N
MW345.44 g/mol
LogP2.66
Rot. Bonds8

About methyl 4-[2-[(1S)-1-(2-methylpropylamino)ethyl]-4-oxoquinazolin-3-yl]butanoate

methyl 4-[2-[(1S)-1-(2-methylpropylamino)ethyl]-4-oxoquinazolin-3-yl]butanoate (PubChem CID 808543) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl 4-[2-[(1S)-1-(2-methylpropylamino)ethyl]-4-oxoquinazolin-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(1S)-1-(2-methylpropylamino)ethyl]-4-oxoquinazolin-3-yl]butanoate
PubChem CID808543
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Namemethyl 4-[2-[(1S)-1-(2-methylpropylamino)ethyl]-4-oxoquinazolin-3-yl]butanoate
SMILESCOC(=O)CCCn1c([C@H](C)NCC(C)C)nc2ccccc2c1=O
InChIInChI=1S/C19H27N3O3/c1-13(2)12-20-14(3)18-21-16-9-6-5-8-15(16)19(24)22(18)11-7-10-17(23)25-4/h5-6,8-9,13-14,20H,7,10-12H2,1-4H3/t14-/m0/s1
InChIKeyLSHMDZDFVDYUDB-AWEZNQCLSA-N
XLogP2.66
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(1S)-1-(2-methylpropylamino)ethyl]-4-oxoquinazolin-3-yl]butanoate?
The IUPAC name of methyl 4-[2-[(1S)-1-(2-methylpropylamino)ethyl]-4-oxoquinazolin-3-yl]butanoate (CID 808543) is methyl 4-[2-[(1S)-1-(2-methylpropylamino)ethyl]-4-oxoquinazolin-3-yl]butanoate.
What is the SMILES notation for methyl 4-[2-[(1S)-1-(2-methylpropylamino)ethyl]-4-oxoquinazolin-3-yl]butanoate?
The canonical SMILES for methyl 4-[2-[(1S)-1-(2-methylpropylamino)ethyl]-4-oxoquinazolin-3-yl]butanoate is COC(=O)CCCn1c([C@H](C)NCC(C)C)nc2ccccc2c1=O.
What is the InChIKey of methyl 4-[2-[(1S)-1-(2-methylpropylamino)ethyl]-4-oxoquinazolin-3-yl]butanoate?
The InChIKey is LSHMDZDFVDYUDB-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-13(2)12-20-14(3)18-21-16-9-6-5-8-15(16)19(24)22(18)11-7-10-17(23)25-4/h5-6,8-9,13-14,20H,7,10-12H2,1-4H3/t14-/m0/s1.
What are the key properties of methyl 4-[2-[(1S)-1-(2-methylpropylamino)ethyl]-4-oxoquinazolin-3-yl]butanoate?
methyl 4-[2-[(1S)-1-(2-methylpropylamino)ethyl]-4-oxoquinazolin-3-yl]butanoate has a molecular weight of 345.44 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(1S)-1-(2-methylpropylamino)ethyl]-4-oxoquinazolin-3-yl]butanoate is sourced from PubChem (CID 808543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).