(2-chlorophenyl)-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone

C29H27ClN4O3 — CID 164820945

IUPAC(2-chlorophenyl)-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone
SMILESCc1nc(NC2CCN(C(=O)c3ccccc3Cl)CC2)nc2ccc(-c3cccc4c3OCCO4)cc12
InChIInChI=1S/C29H27ClN4O3/c1-18-23-17-19(21-6-4-8-26-27(21)37-16-15-36-26)9-10-25(23)33-29(31-18)32-20-11-13-34(14-12-20)28(35)22-5-2-3-7-24(22)30/h2-10,17,20H,11-16H2,1H3,(H,31,32,33)
InChIKeyPGOIVKWHOKOFJQ-UHFFFAOYSA-N
MW515.01 g/mol
LogP5.75
Rot. Bonds4

About (2-chlorophenyl)-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone

(2-chlorophenyl)-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 164820945) has the molecular formula C29H27ClN4O3 and a molecular weight of 515.01 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone
PubChem CID164820945
Molecular FormulaC29H27ClN4O3
Molecular Weight515.01 g/mol
Exact Mass514.18
IUPAC Name(2-chlorophenyl)-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone
SMILESCc1nc(NC2CCN(C(=O)c3ccccc3Cl)CC2)nc2ccc(-c3cccc4c3OCCO4)cc12
InChIInChI=1S/C29H27ClN4O3/c1-18-23-17-19(21-6-4-8-26-27(21)37-16-15-36-26)9-10-25(23)33-29(31-18)32-20-11-13-34(14-12-20)28(35)22-5-2-3-7-24(22)30/h2-10,17,20H,11-16H2,1H3,(H,31,32,33)
InChIKeyPGOIVKWHOKOFJQ-UHFFFAOYSA-N
XLogP5.75
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.01
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone (CID 164820945) is (2-chlorophenyl)-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone is Cc1nc(NC2CCN(C(=O)c3ccccc3Cl)CC2)nc2ccc(-c3cccc4c3OCCO4)cc12.
What is the InChIKey of (2-chlorophenyl)-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone?
The InChIKey is PGOIVKWHOKOFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O3/c1-18-23-17-19(21-6-4-8-26-27(21)37-16-15-36-26)9-10-25(23)33-29(31-18)32-20-11-13-34(14-12-20)28(35)22-5-2-3-7-24(22)30/h2-10,17,20H,11-16H2,1H3,(H,31,32,33).
What are the key properties of (2-chlorophenyl)-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone?
(2-chlorophenyl)-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 515.01 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 164820945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).