(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone

C24H24N2O5S — CID 58551251

IUPAC(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
SMILESCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1S(C)(=O)=O
InChIInChI=1S/C24H24N2O5S/c1-30-20-10-9-17(16-21(20)32(2,28)29)23(27)25-14-11-24(12-15-25)22-8-5-13-26(22)18-6-3-4-7-19(18)31-24/h3-10,13,16H,11-12,14-15H2,1-2H3
InChIKeyZMCNERYAJRUCSR-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.41
Rot. Bonds3

About (4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone

(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone (PubChem CID 58551251) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is (4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone.

Molecular Properties

Compound Name(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
PubChem CID58551251
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
SMILESCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1S(C)(=O)=O
InChIInChI=1S/C24H24N2O5S/c1-30-20-10-9-17(16-21(20)32(2,28)29)23(27)25-14-11-24(12-15-25)22-8-5-13-26(22)18-6-3-4-7-19(18)31-24/h3-10,13,16H,11-12,14-15H2,1-2H3
InChIKeyZMCNERYAJRUCSR-UHFFFAOYSA-N
XLogP3.41
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2-ethoxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550957
[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550908
[4-(2-methoxyethoxy)-3-methylphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550795
(3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58551586
phenyl(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
CID 54670652
(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone
CID 58551692
(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
CID 58551797
2-[(2S)-butan-2-yl]oxy-5-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile
CID 58551593
[4-(2-ethoxyethoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550763
(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methoxy-4-propoxyphenyl)methanone
CID 58551439
[7'-(aminomethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(4-ethyl-3-methoxyphenyl)methanone
CID 58551453
(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]methanone
CID 58551668

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
The IUPAC name of (4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone (CID 58551251) is (4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone.
What is the SMILES notation for (4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
The canonical SMILES for (4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone is COc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1S(C)(=O)=O.
What is the InChIKey of (4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
The InChIKey is ZMCNERYAJRUCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-30-20-10-9-17(16-21(20)32(2,28)29)23(27)25-14-11-24(12-15-25)22-8-5-13-26(22)18-6-3-4-7-19(18)31-24/h3-10,13,16H,11-12,14-15H2,1-2H3.
What are the key properties of (4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone has a molecular weight of 452.53 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone is sourced from PubChem (CID 58551251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).