1-[4-[4-[[(1R)-1-[3-(3-hydroxyoxetan-3-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone

C28H34N4O4 — CID 149337780

IUPAC1-[4-[4-[[(1R)-1-[3-(3-hydroxyoxetan-3-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C4(O)COC4)c3)c2cc1C1CCN(C(C)=O)CC1
InChIInChI=1S/C28H34N4O4/c1-17(21-6-5-7-22(12-21)28(34)15-36-16-28)29-27-24-13-23(20-8-10-32(11-9-20)19(3)33)26(35-4)14-25(24)30-18(2)31-27/h5-7,12-14,17,20,34H,8-11,15-16H2,1-4H3,(H,29,30,31)/t17-/m1/s1
InChIKeyYDOUMCWKKWOFSB-QGZVFWFLSA-N
MW490.60 g/mol
LogP4.06
Rot. Bonds6

About 1-[4-[4-[[(1R)-1-[3-(3-hydroxyoxetan-3-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone

1-[4-[4-[[(1R)-1-[3-(3-hydroxyoxetan-3-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone (PubChem CID 149337780) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 1-[4-[4-[[(1R)-1-[3-(3-hydroxyoxetan-3-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[(1R)-1-[3-(3-hydroxyoxetan-3-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone
PubChem CID149337780
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name1-[4-[4-[[(1R)-1-[3-(3-hydroxyoxetan-3-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C4(O)COC4)c3)c2cc1C1CCN(C(C)=O)CC1
InChIInChI=1S/C28H34N4O4/c1-17(21-6-5-7-22(12-21)28(34)15-36-16-28)29-27-24-13-23(20-8-10-32(11-9-20)19(3)33)26(35-4)14-25(24)30-18(2)31-27/h5-7,12-14,17,20,34H,8-11,15-16H2,1-4H3,(H,29,30,31)/t17-/m1/s1
InChIKeyYDOUMCWKKWOFSB-QGZVFWFLSA-N
XLogP4.06
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(1R)-1-[3-(3-hydroxyoxetan-3-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[(1R)-1-[3-(3-hydroxyoxetan-3-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone (CID 149337780) is 1-[4-[4-[[(1R)-1-[3-(3-hydroxyoxetan-3-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[(1R)-1-[3-(3-hydroxyoxetan-3-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[(1R)-1-[3-(3-hydroxyoxetan-3-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C4(O)COC4)c3)c2cc1C1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[4-[[(1R)-1-[3-(3-hydroxyoxetan-3-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone?
The InChIKey is YDOUMCWKKWOFSB-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-17(21-6-5-7-22(12-21)28(34)15-36-16-28)29-27-24-13-23(20-8-10-32(11-9-20)19(3)33)26(35-4)14-25(24)30-18(2)31-27/h5-7,12-14,17,20,34H,8-11,15-16H2,1-4H3,(H,29,30,31)/t17-/m1/s1.
What are the key properties of 1-[4-[4-[[(1R)-1-[3-(3-hydroxyoxetan-3-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone?
1-[4-[4-[[(1R)-1-[3-(3-hydroxyoxetan-3-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone has a molecular weight of 490.60 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(1R)-1-[3-(3-hydroxyoxetan-3-yl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 149337780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).