3-[8-[2-[4-(azepan-1-ylmethyl)phenyl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

C29H30N4O3 — CID 162729003

IUPAC3-[8-[2-[4-(azepan-1-ylmethyl)phenyl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
SMILESCc1nc2c(C#Cc3ccc(CN4CCCCCC4)cc3)cccc2c(=O)n1C1CCC(=O)NC1=O
InChIInChI=1S/C29H30N4O3/c1-20-30-27-23(7-6-8-24(27)29(36)33(20)25-15-16-26(34)31-28(25)35)14-13-21-9-11-22(12-10-21)19-32-17-4-2-3-5-18-32/h6-12,25H,2-5,15-19H2,1H3,(H,31,34,35)
InChIKeyYTAJCARVFQQUNL-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.46
Rot. Bonds3

About 3-[8-[2-[4-(azepan-1-ylmethyl)phenyl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

3-[8-[2-[4-(azepan-1-ylmethyl)phenyl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (PubChem CID 162729003) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-[8-[2-[4-(azepan-1-ylmethyl)phenyl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[8-[2-[4-(azepan-1-ylmethyl)phenyl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
PubChem CID162729003
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name3-[8-[2-[4-(azepan-1-ylmethyl)phenyl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
SMILESCc1nc2c(C#Cc3ccc(CN4CCCCCC4)cc3)cccc2c(=O)n1C1CCC(=O)NC1=O
InChIInChI=1S/C29H30N4O3/c1-20-30-27-23(7-6-8-24(27)29(36)33(20)25-15-16-26(34)31-28(25)35)14-13-21-9-11-22(12-10-21)19-32-17-4-2-3-5-18-32/h6-12,25H,2-5,15-19H2,1H3,(H,31,34,35)
InChIKeyYTAJCARVFQQUNL-UHFFFAOYSA-N
XLogP3.46
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[8-[2-[4-(azepan-1-ylmethyl)phenyl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[2-methyl-4-oxo-8-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]quinazolin-3-yl]piperidine-2,6-dione
CID 162728988
3-[8-[[4-(azepan-1-ylmethyl)phenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 162728998
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-5-[3-[4-(morpholin-4-ylmethyl)phenyl]prop-1-ynyl]-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 168859116
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-5-prop-1-ynylquinazolin-3-yl)piperidine-2,6-dione
CID 155178271
(3R)-3-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 86345042
3-[8-[2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 169093772
3-(5-hydroxy-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 146598490
2-(4-chlorophenyl)-N-[[3-[(3S)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]acetamide
CID 86343768
2-(4-chlorophenyl)-N-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]acetamide
CID 86343767
3-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 25235686

Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-[4-(azepan-1-ylmethyl)phenyl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[8-[2-[4-(azepan-1-ylmethyl)phenyl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (CID 162729003) is 3-[8-[2-[4-(azepan-1-ylmethyl)phenyl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[8-[2-[4-(azepan-1-ylmethyl)phenyl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[8-[2-[4-(azepan-1-ylmethyl)phenyl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is Cc1nc2c(C#Cc3ccc(CN4CCCCCC4)cc3)cccc2c(=O)n1C1CCC(=O)NC1=O.
What is the InChIKey of 3-[8-[2-[4-(azepan-1-ylmethyl)phenyl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The InChIKey is YTAJCARVFQQUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-20-30-27-23(7-6-8-24(27)29(36)33(20)25-15-16-26(34)31-28(25)35)14-13-21-9-11-22(12-10-21)19-32-17-4-2-3-5-18-32/h6-12,25H,2-5,15-19H2,1H3,(H,31,34,35).
What are the key properties of 3-[8-[2-[4-(azepan-1-ylmethyl)phenyl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
3-[8-[2-[4-(azepan-1-ylmethyl)phenyl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione has a molecular weight of 482.58 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[2-[4-(azepan-1-ylmethyl)phenyl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 162729003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).