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

C28H33N5O3 — CID 162728998

IUPAC3-[8-[[4-(azepan-1-ylmethyl)phenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
SMILESCc1nc2c(NCc3ccc(CN4CCCCCC4)cc3)cccc2c(=O)n1C1CCC(=O)NC1=O
InChIInChI=1S/C28H33N5O3/c1-19-30-26-22(28(36)33(19)24-13-14-25(34)31-27(24)35)7-6-8-23(26)29-17-20-9-11-21(12-10-20)18-32-15-4-2-3-5-16-32/h6-12,24,29H,2-5,13-18H2,1H3,(H,31,34,35)
InChIKeyXUAZHAMKIVKVQD-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.67
Rot. Bonds6

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

3-[8-[[4-(azepan-1-ylmethyl)phenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (PubChem CID 162728998) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 3-[8-[[4-(azepan-1-ylmethyl)phenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[8-[[4-(azepan-1-ylmethyl)phenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
PubChem CID162728998
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name3-[8-[[4-(azepan-1-ylmethyl)phenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
SMILESCc1nc2c(NCc3ccc(CN4CCCCCC4)cc3)cccc2c(=O)n1C1CCC(=O)NC1=O
InChIInChI=1S/C28H33N5O3/c1-19-30-26-22(28(36)33(19)24-13-14-25(34)31-27(24)35)7-6-8-23(26)29-17-20-9-11-21(12-10-20)18-32-15-4-2-3-5-16-32/h6-12,24,29H,2-5,13-18H2,1H3,(H,31,34,35)
InChIKeyXUAZHAMKIVKVQD-UHFFFAOYSA-N
XLogP3.67
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[8-[[4-(azepan-1-ylmethyl)phenyl]methylamino]-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-[2-[4-(azepan-1-ylmethyl)phenyl]ethynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 162729003
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-[3-[4-(azepan-1-ylmethyl)phenyl]prop-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 162729005
4-[[4-(azonan-1-ylmethyl)phenyl]methylamino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 174350229
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione
CID 170002551
3-[2-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methylamino]-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 168859118
3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
CID 156837309
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
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
(3R)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159987516
3-[2-methyl-5-[3-[4-(morpholin-4-ylmethyl)phenyl]prop-1-ynyl]-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 168859116

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[4-(azepan-1-ylmethyl)phenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[8-[[4-(azepan-1-ylmethyl)phenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (CID 162728998) is 3-[8-[[4-(azepan-1-ylmethyl)phenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[8-[[4-(azepan-1-ylmethyl)phenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[8-[[4-(azepan-1-ylmethyl)phenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is Cc1nc2c(NCc3ccc(CN4CCCCCC4)cc3)cccc2c(=O)n1C1CCC(=O)NC1=O.
What is the InChIKey of 3-[8-[[4-(azepan-1-ylmethyl)phenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The InChIKey is XUAZHAMKIVKVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-19-30-26-22(28(36)33(19)24-13-14-25(34)31-27(24)35)7-6-8-23(26)29-17-20-9-11-21(12-10-20)18-32-15-4-2-3-5-16-32/h6-12,24,29H,2-5,13-18H2,1H3,(H,31,34,35).
What are the key properties of 3-[8-[[4-(azepan-1-ylmethyl)phenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
3-[8-[[4-(azepan-1-ylmethyl)phenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione has a molecular weight of 487.60 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[4-(azepan-1-ylmethyl)phenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 162728998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).