methyl N-[4-[[2-(6-chloro-2-oxospiro[1,3-dihydroquinoline-4,3'-pyrrolidine]-1'-yl)-2-oxoethyl]carbamoyl]phenyl]carbamate

C23H23ClN4O5 — CID 155053727

IUPACmethyl N-[4-[[2-(6-chloro-2-oxospiro[1,3-dihydroquinoline-4,3'-pyrrolidine]-1'-yl)-2-oxoethyl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C(=O)NCC(=O)N2CCC3(CC(=O)Nc4ccc(Cl)cc43)C2)cc1
InChIInChI=1S/C23H23ClN4O5/c1-33-22(32)26-16-5-2-14(3-6-16)21(31)25-12-20(30)28-9-8-23(13-28)11-19(29)27-18-7-4-15(24)10-17(18)23/h2-7,10H,8-9,11-13H2,1H3,(H,25,31)(H,26,32)(H,27,29)
InChIKeyIJEJRSYRNSEKTK-UHFFFAOYSA-N
MW470.91 g/mol
LogP2.76
Rot. Bonds4

About methyl N-[4-[[2-(6-chloro-2-oxospiro[1,3-dihydroquinoline-4,3'-pyrrolidine]-1'-yl)-2-oxoethyl]carbamoyl]phenyl]carbamate

methyl N-[4-[[2-(6-chloro-2-oxospiro[1,3-dihydroquinoline-4,3'-pyrrolidine]-1'-yl)-2-oxoethyl]carbamoyl]phenyl]carbamate (PubChem CID 155053727) has the molecular formula C23H23ClN4O5 and a molecular weight of 470.91 g/mol. Its IUPAC name is methyl N-[4-[[2-(6-chloro-2-oxospiro[1,3-dihydroquinoline-4,3'-pyrrolidine]-1'-yl)-2-oxoethyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[2-(6-chloro-2-oxospiro[1,3-dihydroquinoline-4,3'-pyrrolidine]-1'-yl)-2-oxoethyl]carbamoyl]phenyl]carbamate
PubChem CID155053727
Molecular FormulaC23H23ClN4O5
Molecular Weight470.91 g/mol
Exact Mass470.14
IUPAC Namemethyl N-[4-[[2-(6-chloro-2-oxospiro[1,3-dihydroquinoline-4,3'-pyrrolidine]-1'-yl)-2-oxoethyl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C(=O)NCC(=O)N2CCC3(CC(=O)Nc4ccc(Cl)cc43)C2)cc1
InChIInChI=1S/C23H23ClN4O5/c1-33-22(32)26-16-5-2-14(3-6-16)21(31)25-12-20(30)28-9-8-23(13-28)11-19(29)27-18-7-4-15(24)10-17(18)23/h2-7,10H,8-9,11-13H2,1H3,(H,25,31)(H,26,32)(H,27,29)
InChIKeyIJEJRSYRNSEKTK-UHFFFAOYSA-N
XLogP2.76
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.91
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[4-[[(2S)-3-(4-benzoylphenyl)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
CID 140772996
methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
CID 140772880
(3S)-4-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-3-[[4-(methoxycarbonylamino)benzoyl]amino]-4-oxobutanoic acid
CID 118469797
methyl N-[4-[[(2S)-4-amino-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]carbamate
CID 140773002
methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[(E)-3-methoxyprop-1-enyl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
CID 154628519
methyl (3S)-5-chlorospiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-carboxylate
CID 90464018
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzamide
CID 112991929
5-chlorospiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-carboxylic acid
CID 90449913
[4-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-4-hydroxy-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid
CID 118469584
methyl N-[4-(ethylcarbamoyl)phenyl]carbamate
CID 17123934
4-chloro-N-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]benzamide
CID 64722179
methyl N-[4-[[(2S)-1-[(4R)-6-chloro-8-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate
CID 140772947

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[2-(6-chloro-2-oxospiro[1,3-dihydroquinoline-4,3'-pyrrolidine]-1'-yl)-2-oxoethyl]carbamoyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[2-(6-chloro-2-oxospiro[1,3-dihydroquinoline-4,3'-pyrrolidine]-1'-yl)-2-oxoethyl]carbamoyl]phenyl]carbamate (CID 155053727) is methyl N-[4-[[2-(6-chloro-2-oxospiro[1,3-dihydroquinoline-4,3'-pyrrolidine]-1'-yl)-2-oxoethyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[2-(6-chloro-2-oxospiro[1,3-dihydroquinoline-4,3'-pyrrolidine]-1'-yl)-2-oxoethyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[2-(6-chloro-2-oxospiro[1,3-dihydroquinoline-4,3'-pyrrolidine]-1'-yl)-2-oxoethyl]carbamoyl]phenyl]carbamate is COC(=O)Nc1ccc(C(=O)NCC(=O)N2CCC3(CC(=O)Nc4ccc(Cl)cc43)C2)cc1.
What is the InChIKey of methyl N-[4-[[2-(6-chloro-2-oxospiro[1,3-dihydroquinoline-4,3'-pyrrolidine]-1'-yl)-2-oxoethyl]carbamoyl]phenyl]carbamate?
The InChIKey is IJEJRSYRNSEKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O5/c1-33-22(32)26-16-5-2-14(3-6-16)21(31)25-12-20(30)28-9-8-23(13-28)11-19(29)27-18-7-4-15(24)10-17(18)23/h2-7,10H,8-9,11-13H2,1H3,(H,25,31)(H,26,32)(H,27,29).
What are the key properties of methyl N-[4-[[2-(6-chloro-2-oxospiro[1,3-dihydroquinoline-4,3'-pyrrolidine]-1'-yl)-2-oxoethyl]carbamoyl]phenyl]carbamate?
methyl N-[4-[[2-(6-chloro-2-oxospiro[1,3-dihydroquinoline-4,3'-pyrrolidine]-1'-yl)-2-oxoethyl]carbamoyl]phenyl]carbamate has a molecular weight of 470.91 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[2-(6-chloro-2-oxospiro[1,3-dihydroquinoline-4,3'-pyrrolidine]-1'-yl)-2-oxoethyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 155053727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).