3-[2-methyl-5-[3-[4-(morpholin-4-ylmethyl)phenyl]prop-1-ynyl]-4-oxoquinazolin-3-yl]piperidine-2,6-dione

C28H28N4O4 — CID 168859116

IUPAC3-[2-methyl-5-[3-[4-(morpholin-4-ylmethyl)phenyl]prop-1-ynyl]-4-oxoquinazolin-3-yl]piperidine-2,6-dione
SMILESCc1nc2cccc(C#CCc3ccc(CN4CCOCC4)cc3)c2c(=O)n1C1CCC(=O)NC1=O
InChIInChI=1S/C28H28N4O4/c1-19-29-23-7-3-6-22(26(23)28(35)32(19)24-12-13-25(33)30-27(24)34)5-2-4-20-8-10-21(11-9-20)18-31-14-16-36-17-15-31/h3,6-11,24H,4,12-18H2,1H3,(H,30,33,34)
InChIKeyFWYIVVCBFRADLH-UHFFFAOYSA-N
MW484.56 g/mol
LogP2.11
Rot. Bonds4

About 3-[2-methyl-5-[3-[4-(morpholin-4-ylmethyl)phenyl]prop-1-ynyl]-4-oxoquinazolin-3-yl]piperidine-2,6-dione

3-[2-methyl-5-[3-[4-(morpholin-4-ylmethyl)phenyl]prop-1-ynyl]-4-oxoquinazolin-3-yl]piperidine-2,6-dione (PubChem CID 168859116) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 3-[2-methyl-5-[3-[4-(morpholin-4-ylmethyl)phenyl]prop-1-ynyl]-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-methyl-5-[3-[4-(morpholin-4-ylmethyl)phenyl]prop-1-ynyl]-4-oxoquinazolin-3-yl]piperidine-2,6-dione
PubChem CID168859116
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name3-[2-methyl-5-[3-[4-(morpholin-4-ylmethyl)phenyl]prop-1-ynyl]-4-oxoquinazolin-3-yl]piperidine-2,6-dione
SMILESCc1nc2cccc(C#CCc3ccc(CN4CCOCC4)cc3)c2c(=O)n1C1CCC(=O)NC1=O
InChIInChI=1S/C28H28N4O4/c1-19-29-23-7-3-6-22(26(23)28(35)32(19)24-12-13-25(33)30-27(24)34)5-2-4-20-8-10-21(11-9-20)18-31-14-16-36-17-15-31/h3,6-11,24H,4,12-18H2,1H3,(H,30,33,34)
InChIKeyFWYIVVCBFRADLH-UHFFFAOYSA-N
XLogP2.11
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[5-[3-[4-(azepan-1-ylmethyl)phenyl]prop-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 162729005
3-(2-methyl-4-oxo-5-prop-1-ynylquinazolin-3-yl)piperidine-2,6-dione
CID 155178271
3-[2-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methylamino]-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 168859118
3-[5-[2-[5-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 162728935
3-[2-methyl-4-oxo-8-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]quinazolin-3-yl]piperidine-2,6-dione
CID 162728988
3-[8-[2-[4-(azepan-1-ylmethyl)phenyl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 162729003
3-(5-hydroxy-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 146598490
ethane;3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 144585990
3-[8-[[4-(azepan-1-ylmethyl)phenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 162728998
(3R)-3-(5-cycloheptyliodanuidyl-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 164567289
[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]carbamoylmercury
CID 144668416
3-[5-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-3-methylphenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 156837223

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-[3-[4-(morpholin-4-ylmethyl)phenyl]prop-1-ynyl]-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[2-methyl-5-[3-[4-(morpholin-4-ylmethyl)phenyl]prop-1-ynyl]-4-oxoquinazolin-3-yl]piperidine-2,6-dione (CID 168859116) is 3-[2-methyl-5-[3-[4-(morpholin-4-ylmethyl)phenyl]prop-1-ynyl]-4-oxoquinazolin-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-methyl-5-[3-[4-(morpholin-4-ylmethyl)phenyl]prop-1-ynyl]-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-methyl-5-[3-[4-(morpholin-4-ylmethyl)phenyl]prop-1-ynyl]-4-oxoquinazolin-3-yl]piperidine-2,6-dione is Cc1nc2cccc(C#CCc3ccc(CN4CCOCC4)cc3)c2c(=O)n1C1CCC(=O)NC1=O.
What is the InChIKey of 3-[2-methyl-5-[3-[4-(morpholin-4-ylmethyl)phenyl]prop-1-ynyl]-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The InChIKey is FWYIVVCBFRADLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-19-29-23-7-3-6-22(26(23)28(35)32(19)24-12-13-25(33)30-27(24)34)5-2-4-20-8-10-21(11-9-20)18-31-14-16-36-17-15-31/h3,6-11,24H,4,12-18H2,1H3,(H,30,33,34).
What are the key properties of 3-[2-methyl-5-[3-[4-(morpholin-4-ylmethyl)phenyl]prop-1-ynyl]-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
3-[2-methyl-5-[3-[4-(morpholin-4-ylmethyl)phenyl]prop-1-ynyl]-4-oxoquinazolin-3-yl]piperidine-2,6-dione has a molecular weight of 484.56 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-5-[3-[4-(morpholin-4-ylmethyl)phenyl]prop-1-ynyl]-4-oxoquinazolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 168859116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).