3-[4-[3-(4-chlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]-1H-quinazoline-2,4-dione

C24H27ClN4O2 — CID 10138070

IUPAC3-[4-[3-(4-chlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1CCCCN1C2CCC1CN(c1ccc(Cl)cc1)C2
InChIInChI=1S/C24H27ClN4O2/c25-17-7-9-18(10-8-17)27-15-19-11-12-20(16-27)28(19)13-3-4-14-29-23(30)21-5-1-2-6-22(21)26-24(29)31/h1-2,5-10,19-20H,3-4,11-16H2,(H,26,31)
InChIKeyZNUOQGUHWIWAHG-UHFFFAOYSA-N
MW438.96 g/mol
LogP3.48
Rot. Bonds6

About 3-[4-[3-(4-chlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]-1H-quinazoline-2,4-dione

3-[4-[3-(4-chlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]-1H-quinazoline-2,4-dione (PubChem CID 10138070) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 3-[4-[3-(4-chlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[4-[3-(4-chlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]-1H-quinazoline-2,4-dione
PubChem CID10138070
Molecular FormulaC24H27ClN4O2
Molecular Weight438.96 g/mol
Exact Mass438.18
IUPAC Name3-[4-[3-(4-chlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1CCCCN1C2CCC1CN(c1ccc(Cl)cc1)C2
InChIInChI=1S/C24H27ClN4O2/c25-17-7-9-18(10-8-17)27-15-19-11-12-20(16-27)28(19)13-3-4-14-29-23(30)21-5-1-2-6-22(21)26-24(29)31/h1-2,5-10,19-20H,3-4,11-16H2,(H,26,31)
InChIKeyZNUOQGUHWIWAHG-UHFFFAOYSA-N
XLogP3.48
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-chlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[4-[3-(4-chlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]-1H-quinazoline-2,4-dione (CID 10138070) is 3-[4-[3-(4-chlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[4-[3-(4-chlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[4-[3-(4-chlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]-1H-quinazoline-2,4-dione is O=c1[nH]c2ccccc2c(=O)n1CCCCN1C2CCC1CN(c1ccc(Cl)cc1)C2.
What is the InChIKey of 3-[4-[3-(4-chlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]-1H-quinazoline-2,4-dione?
The InChIKey is ZNUOQGUHWIWAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2/c25-17-7-9-18(10-8-17)27-15-19-11-12-20(16-27)28(19)13-3-4-14-29-23(30)21-5-1-2-6-22(21)26-24(29)31/h1-2,5-10,19-20H,3-4,11-16H2,(H,26,31).
What are the key properties of 3-[4-[3-(4-chlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]-1H-quinazoline-2,4-dione?
3-[4-[3-(4-chlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]-1H-quinazoline-2,4-dione has a molecular weight of 438.96 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-chlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 10138070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).