3-[8-[2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

C32H44N6O3 — CID 169093772

IUPAC3-[8-[2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
SMILESCc1nc2c(NCCN3CCN(CCC45CC6CC(CC(C6)C4)C5)CC3)cccc2c(=O)n1C1CCC(=O)NC1=O
InChIInChI=1S/C32H44N6O3/c1-21-34-29-25(31(41)38(21)27-5-6-28(39)35-30(27)40)3-2-4-26(29)33-8-10-37-13-11-36(12-14-37)9-7-32-18-22-15-23(19-32)17-24(16-22)20-32/h2-4,22-24,27,33H,5-20H2,1H3,(H,35,39,40)
InChIKeyHJVASNWZDCRWLK-UHFFFAOYSA-N
MW560.74 g/mol
LogP3.32
Rot. Bonds8

About 3-[8-[2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

3-[8-[2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (PubChem CID 169093772) has the molecular formula C32H44N6O3 and a molecular weight of 560.74 g/mol. Its IUPAC name is 3-[8-[2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[8-[2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
PubChem CID169093772
Molecular FormulaC32H44N6O3
Molecular Weight560.74 g/mol
Exact Mass560.35
IUPAC Name3-[8-[2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
SMILESCc1nc2c(NCCN3CCN(CCC45CC6CC(CC(C6)C4)C5)CC3)cccc2c(=O)n1C1CCC(=O)NC1=O
InChIInChI=1S/C32H44N6O3/c1-21-34-29-25(31(41)38(21)27-5-6-28(39)35-30(27)40)3-2-4-26(29)33-8-10-37-13-11-36(12-14-37)9-7-32-18-22-15-23(19-32)17-24(16-22)20-32/h2-4,22-24,27,33H,5-20H2,1H3,(H,35,39,40)
InChIKeyHJVASNWZDCRWLK-UHFFFAOYSA-N
XLogP3.32
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.74
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[8-[2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[8-[[4-(azepan-1-ylmethyl)phenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 162728998
(3R)-3-[5-[(1R,5R)-3-[2-(1-adamantyl)ethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 169093723
3-[5-[6-(1-adamantylamino)hexylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 169093683
(3S)-3-[5-[[(3S)-5-(1-adamantylamino)-3-sulfanylpentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 169093644
3-[8-[2-[4-(azepan-1-ylmethyl)phenyl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 162729003
3-[2-methyl-4-oxo-8-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]quinazolin-3-yl]piperidine-2,6-dione
CID 162728988
tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]hexanoate
CID 167386080
3-(7-chloro-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 25235872
(3R)-3-(6,8-dichloro-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 86345042
6-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]hexyl carbamate
CID 175406178
3-(2-methyl-4-oxo-5-prop-1-ynylquinazolin-3-yl)piperidine-2,6-dione
CID 155178271
3-[2-methyl-5-[7-(4-methylpiperazin-1-yl)heptoxy]-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 169093645

Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[8-[2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (CID 169093772) is 3-[8-[2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[8-[2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[8-[2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is Cc1nc2c(NCCN3CCN(CCC45CC6CC(CC(C6)C4)C5)CC3)cccc2c(=O)n1C1CCC(=O)NC1=O.
What is the InChIKey of 3-[8-[2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The InChIKey is HJVASNWZDCRWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O3/c1-21-34-29-25(31(41)38(21)27-5-6-28(39)35-30(27)40)3-2-4-26(29)33-8-10-37-13-11-36(12-14-37)9-7-32-18-22-15-23(19-32)17-24(16-22)20-32/h2-4,22-24,27,33H,5-20H2,1H3,(H,35,39,40).
What are the key properties of 3-[8-[2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
3-[8-[2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione has a molecular weight of 560.74 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 169093772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).