1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione

C25H27ClN4O3 — CID 66546105

IUPAC1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione
SMILESO=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1Cl)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C25H27ClN4O3/c26-21-8-7-17(16-30-22-6-2-1-5-19(22)23(31)27-25(30)33)15-20(21)24(32)29-13-9-18(10-14-29)28-11-3-4-12-28/h1-2,5-8,15,18H,3-4,9-14,16H2,(H,27,31,33)
InChIKeyBQDUKQHZNGOSDP-UHFFFAOYSA-N
MW466.97 g/mol
LogP3.09
Rot. Bonds4

About 1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione

1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione (PubChem CID 66546105) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is 1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione
PubChem CID66546105
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC Name1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione
SMILESO=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1Cl)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C25H27ClN4O3/c26-21-8-7-17(16-30-22-6-2-1-5-19(22)23(31)27-25(30)33)15-20(21)24(32)29-13-9-18(10-14-29)28-11-3-4-12-28/h1-2,5-8,15,18H,3-4,9-14,16H2,(H,27,31,33)
InChIKeyBQDUKQHZNGOSDP-UHFFFAOYSA-N
XLogP3.09
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione with MolForge

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Related Compounds

1-[[3-(4-ethoxypiperidine-1-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 66548788
1-[[2-chloro-5-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 135260244
1-[[3-[(3S)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 130293181
1-[(4-chlorophenyl)methyl]quinazoline-2,4-dione
CID 19744058
1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 66546484
(5-amino-2-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61140481
1-[[3-[(3R)-4-but-2-enyl-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 158745608
1-[[2,4-difluoro-5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione
CID 135260228
3-[(4-chlorophenyl)methyl]-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3596499
1-[2-(azocan-1-yl)-2-oxoethyl]quinazoline-2,4-dione
CID 17437474
1-(2-oxo-2-piperidin-1-ylethyl)quinazoline-2,4-dione
CID 36865914
N-[2-(dimethylamino)ethyl]-5-[(2,4-dioxoquinazolin-1-yl)methyl]-N-ethyl-2-methylbenzamide
CID 123312994

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione?
The IUPAC name of 1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione (CID 66546105) is 1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for 1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione is O=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1Cl)N1CCC(N2CCCC2)CC1.
What is the InChIKey of 1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione?
The InChIKey is BQDUKQHZNGOSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c26-21-8-7-17(16-30-22-6-2-1-5-19(22)23(31)27-25(30)33)15-20(21)24(32)29-13-9-18(10-14-29)28-11-3-4-12-28/h1-2,5-8,15,18H,3-4,9-14,16H2,(H,27,31,33).
What are the key properties of 1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione?
1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione has a molecular weight of 466.97 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 66546105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).