(4-chlorophenyl)-[4-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone

C28H26ClN5O3 — CID 164734444

IUPAC(4-chlorophenyl)-[4-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone
SMILESCc1nc(NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc2ccc(-c3ccnc4c3OCCO4)cc12
InChIInChI=1S/C28H26ClN5O3/c1-17-23-16-19(22-8-11-30-26-25(22)36-14-15-37-26)4-7-24(23)33-28(31-17)32-21-9-12-34(13-10-21)27(35)18-2-5-20(29)6-3-18/h2-8,11,16,21H,9-10,12-15H2,1H3,(H,31,32,33)
InChIKeyHJDLVCGJVGKYGC-UHFFFAOYSA-N
MW516.00 g/mol
LogP5.14
Rot. Bonds4

About (4-chlorophenyl)-[4-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone

(4-chlorophenyl)-[4-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 164734444) has the molecular formula C28H26ClN5O3 and a molecular weight of 516.00 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone
PubChem CID164734444
Molecular FormulaC28H26ClN5O3
Molecular Weight516.00 g/mol
Exact Mass515.17
IUPAC Name(4-chlorophenyl)-[4-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone
SMILESCc1nc(NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc2ccc(-c3ccnc4c3OCCO4)cc12
InChIInChI=1S/C28H26ClN5O3/c1-17-23-16-19(22-8-11-30-26-25(22)36-14-15-37-26)4-7-24(23)33-28(31-17)32-21-9-12-34(13-10-21)27(35)18-2-5-20(29)6-3-18/h2-8,11,16,21H,9-10,12-15H2,1H3,(H,31,32,33)
InChIKeyHJDLVCGJVGKYGC-UHFFFAOYSA-N
XLogP5.14
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.00
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-chlorophenyl)-[4-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone with MolForge

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Related Compounds

(4-chlorophenyl)-[(2R,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone
CID 164820994
cis-(1S,3R)-3-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclopentane-1,3-diamine
CID 164734319
(2-chlorophenyl)-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone
CID 164820945
[(3S)-1-methylpyrrolidin-3-yl] N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate
CID 164734359
1-N-(4-chloro-2,3-dihydro-1H-inden-2-yl)-4-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclohexane-1,4-diamine
CID 164734454
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-(6-chloroquinolin-4-yl)-4-methylquinazolin-2-amine
CID 164820966
(2-chlorophenyl)-[(2S,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone
CID 164821027
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-6-(2-methyl-3-pyridinyl)quinazolin-2-amine
CID 164820996
1-[5-[2-[[1-(4-chlorobenzoyl)-2-methylpiperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 164820970
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(3-fluorophenyl)methanone
CID 54583006
4-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid
CID 71268473
[1-(4-chlorobenzoyl)piperidin-4-yl]carbamic acid
CID 154188443

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone (CID 164734444) is (4-chlorophenyl)-[4-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone is Cc1nc(NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc2ccc(-c3ccnc4c3OCCO4)cc12.
What is the InChIKey of (4-chlorophenyl)-[4-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone?
The InChIKey is HJDLVCGJVGKYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O3/c1-17-23-16-19(22-8-11-30-26-25(22)36-14-15-37-26)4-7-24(23)33-28(31-17)32-21-9-12-34(13-10-21)27(35)18-2-5-20(29)6-3-18/h2-8,11,16,21H,9-10,12-15H2,1H3,(H,31,32,33).
What are the key properties of (4-chlorophenyl)-[4-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone?
(4-chlorophenyl)-[4-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 516.00 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 164734444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).