7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-(2-quinolin-2-ylethoxy)quinazoline

C31H30N4O2 — CID 53245702

IUPAC7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-(2-quinolin-2-ylethoxy)quinazoline
SMILESCOc1cc2ncnc(N3CCC[C@@H](c4ccccc4)C3)c2cc1OCCc1ccc2ccccc2n1
InChIInChI=1S/C31H30N4O2/c1-36-29-19-28-26(18-30(29)37-17-15-25-14-13-23-10-5-6-12-27(23)34-25)31(33-21-32-28)35-16-7-11-24(20-35)22-8-3-2-4-9-22/h2-6,8-10,12-14,18-19,21,24H,7,11,15-17,20H2,1H3/t24-/m1/s1
InChIKeyMUQUFIBWWXZLNL-XMMPIXPASA-N
MW490.61 g/mol
LogP6.19
Rot. Bonds7

About 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-(2-quinolin-2-ylethoxy)quinazoline

7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-(2-quinolin-2-ylethoxy)quinazoline (PubChem CID 53245702) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-(2-quinolin-2-ylethoxy)quinazoline.

Molecular Properties

Compound Name7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-(2-quinolin-2-ylethoxy)quinazoline
PubChem CID53245702
Molecular FormulaC31H30N4O2
Molecular Weight490.61 g/mol
Exact Mass490.24
IUPAC Name7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-(2-quinolin-2-ylethoxy)quinazoline
SMILESCOc1cc2ncnc(N3CCC[C@@H](c4ccccc4)C3)c2cc1OCCc1ccc2ccccc2n1
InChIInChI=1S/C31H30N4O2/c1-36-29-19-28-26(18-30(29)37-17-15-25-14-13-23-10-5-6-12-27(23)34-25)31(33-21-32-28)35-16-7-11-24(20-35)22-8-3-2-4-9-22/h2-6,8-10,12-14,18-19,21,24H,7,11,15-17,20H2,1H3/t24-/m1/s1
InChIKeyMUQUFIBWWXZLNL-XMMPIXPASA-N
XLogP6.19
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-(2-quinolin-2-ylethoxy)quinazoline?
The IUPAC name of 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-(2-quinolin-2-ylethoxy)quinazoline (CID 53245702) is 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-(2-quinolin-2-ylethoxy)quinazoline.
What is the SMILES notation for 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-(2-quinolin-2-ylethoxy)quinazoline?
The canonical SMILES for 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-(2-quinolin-2-ylethoxy)quinazoline is COc1cc2ncnc(N3CCC[C@@H](c4ccccc4)C3)c2cc1OCCc1ccc2ccccc2n1.
What is the InChIKey of 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-(2-quinolin-2-ylethoxy)quinazoline?
The InChIKey is MUQUFIBWWXZLNL-XMMPIXPASA-N. The full InChI is InChI=1S/C31H30N4O2/c1-36-29-19-28-26(18-30(29)37-17-15-25-14-13-23-10-5-6-12-27(23)34-25)31(33-21-32-28)35-16-7-11-24(20-35)22-8-3-2-4-9-22/h2-6,8-10,12-14,18-19,21,24H,7,11,15-17,20H2,1H3/t24-/m1/s1.
What are the key properties of 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-(2-quinolin-2-ylethoxy)quinazoline?
7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-(2-quinolin-2-ylethoxy)quinazoline has a molecular weight of 490.61 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-(2-quinolin-2-ylethoxy)quinazoline is sourced from PubChem (CID 53245702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).