3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]benzamide

C29H29N5O3 — CID 122648752

IUPAC3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]benzamide
SMILESCOc1cc(C(N)=O)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12
InChIInChI=1S/C29H29N5O3/c1-36-25-15-18(28(30)35)5-6-21(25)22-4-2-3-19-16-32-29(34-26(19)22)33-24-8-7-20(17-9-12-31-13-10-17)23-11-14-37-27(23)24/h2-8,15-17,31H,9-14H2,1H3,(H2,30,35)(H,32,33,34)
InChIKeyRTKZMWLLNGIAOA-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.55
Rot. Bonds6

About 3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]benzamide

3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]benzamide (PubChem CID 122648752) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]benzamide
PubChem CID122648752
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Name3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]benzamide
SMILESCOc1cc(C(N)=O)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12
InChIInChI=1S/C29H29N5O3/c1-36-25-15-18(28(30)35)5-6-21(25)22-4-2-3-19-16-32-29(34-26(19)22)33-24-8-7-20(17-9-12-31-13-10-17)23-11-14-37-27(23)24/h2-8,15-17,31H,9-14H2,1H3,(H2,30,35)(H,32,33,34)
InChIKeyRTKZMWLLNGIAOA-UHFFFAOYSA-N
XLogP4.55
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]benzamide?
The IUPAC name of 3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]benzamide (CID 122648752) is 3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]benzamide.
What is the SMILES notation for 3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]benzamide?
The canonical SMILES for 3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]benzamide is COc1cc(C(N)=O)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12.
What is the InChIKey of 3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]benzamide?
The InChIKey is RTKZMWLLNGIAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-36-25-15-18(28(30)35)5-6-21(25)22-4-2-3-19-16-32-29(34-26(19)22)33-24-8-7-20(17-9-12-31-13-10-17)23-11-14-37-27(23)24/h2-8,15-17,31H,9-14H2,1H3,(H2,30,35)(H,32,33,34).
What are the key properties of 3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]benzamide?
3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]benzamide has a molecular weight of 495.58 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-[(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)amino]quinazolin-8-yl]benzamide is sourced from PubChem (CID 122648752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).