4-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-7-ol

C31H36N6O2 — CID 137028680

IUPAC4-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-7-ol
SMILESCOc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)nc2cc1O
InChIInChI=1S/C31H36N6O2/c1-39-29-20-26-27(21-28(29)38)33-31(37-18-16-36(17-19-37)25-10-6-3-7-11-25)34-30(26)32-24-12-14-35(15-13-24)22-23-8-4-2-5-9-23/h2-11,20-21,24,38H,12-19,22H2,1H3,(H,32,33,34)
InChIKeyHLCTXDGPRCMXBV-UHFFFAOYSA-N
MW524.67 g/mol
LogP4.75
Rot. Bonds7

About 4-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-7-ol

4-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-7-ol (PubChem CID 137028680) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 4-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-7-ol.

Molecular Properties

Compound Name4-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-7-ol
PubChem CID137028680
Molecular FormulaC31H36N6O2
Molecular Weight524.67 g/mol
Exact Mass524.29
IUPAC Name4-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-7-ol
SMILESCOc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)nc2cc1O
InChIInChI=1S/C31H36N6O2/c1-39-29-20-26-27(21-28(29)38)33-31(37-18-16-36(17-19-37)25-10-6-3-7-11-25)34-30(26)32-24-12-14-35(15-13-24)22-23-8-4-2-5-9-23/h2-11,20-21,24,38H,12-19,22H2,1H3,(H,32,33,34)
InChIKeyHLCTXDGPRCMXBV-UHFFFAOYSA-N
XLogP4.75
TPSA76.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-7-ol?
The IUPAC name of 4-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-7-ol (CID 137028680) is 4-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-7-ol.
What is the SMILES notation for 4-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-7-ol?
The canonical SMILES for 4-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-7-ol is COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)nc2cc1O.
What is the InChIKey of 4-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-7-ol?
The InChIKey is HLCTXDGPRCMXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2/c1-39-29-20-26-27(21-28(29)38)33-31(37-18-16-36(17-19-37)25-10-6-3-7-11-25)34-30(26)32-24-12-14-35(15-13-24)22-23-8-4-2-5-9-23/h2-11,20-21,24,38H,12-19,22H2,1H3,(H,32,33,34).
What are the key properties of 4-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-7-ol?
4-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-7-ol has a molecular weight of 524.67 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-7-ol is sourced from PubChem (CID 137028680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).