(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(3R)-oxolan-3-yl]sulfonylphenyl]methanone

C27H28N2O5S — CID 58551307

IUPAC(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(3R)-oxolan-3-yl]sulfonylphenyl]methanone
SMILESCc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)[C@@H]3CCOC3)cc2)CC1
InChIInChI=1S/C27H28N2O5S/c1-19-6-11-25-27(34-24-5-3-2-4-23(24)29(19)25)13-15-28(16-14-27)26(30)20-7-9-21(10-8-20)35(31,32)22-12-17-33-18-22/h2-11,22H,12-18H2,1H3/t22-/m1/s1
InChIKeyWZGSQDXZFGZUPK-JOCHJYFZSA-N
MW492.60 g/mol
LogP3.87
Rot. Bonds3

About (1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(3R)-oxolan-3-yl]sulfonylphenyl]methanone

(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(3R)-oxolan-3-yl]sulfonylphenyl]methanone (PubChem CID 58551307) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is (1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(3R)-oxolan-3-yl]sulfonylphenyl]methanone.

Molecular Properties

Compound Name(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(3R)-oxolan-3-yl]sulfonylphenyl]methanone
PubChem CID58551307
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(3R)-oxolan-3-yl]sulfonylphenyl]methanone
SMILESCc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)[C@@H]3CCOC3)cc2)CC1
InChIInChI=1S/C27H28N2O5S/c1-19-6-11-25-27(34-24-5-3-2-4-23(24)29(19)25)13-15-28(16-14-27)26(30)20-7-9-21(10-8-20)35(31,32)22-12-17-33-18-22/h2-11,22H,12-18H2,1H3/t22-/m1/s1
InChIKeyWZGSQDXZFGZUPK-JOCHJYFZSA-N
XLogP3.87
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[4-(difluoromethylsulfonyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
CID 58551666
1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58551815
4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;molecular hydrogen
CID 161165597
phenyl(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
CID 54670652
1-(3-chloro-4-methylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58551447
1-[4-[(2R)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen
CID 159200851
1-[4-[(2S)-1,2-dihydroxypropan-2-yl]benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;molecular hydrogen
CID 159200850
2-[4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylphenoxy]-2-methylpropanoic acid
CID 58550921
1-[4-[(2S)-1,2-dihydroxypropan-2-yl]-3-methylbenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58551452
(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58551251
1-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58550816
[4-(2-methoxyethoxy)-3-methylphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550795

Frequently Asked Questions

What is the IUPAC name of (1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(3R)-oxolan-3-yl]sulfonylphenyl]methanone?
The IUPAC name of (1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(3R)-oxolan-3-yl]sulfonylphenyl]methanone (CID 58551307) is (1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(3R)-oxolan-3-yl]sulfonylphenyl]methanone.
What is the SMILES notation for (1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(3R)-oxolan-3-yl]sulfonylphenyl]methanone?
The canonical SMILES for (1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(3R)-oxolan-3-yl]sulfonylphenyl]methanone is Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)[C@@H]3CCOC3)cc2)CC1.
What is the InChIKey of (1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(3R)-oxolan-3-yl]sulfonylphenyl]methanone?
The InChIKey is WZGSQDXZFGZUPK-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-19-6-11-25-27(34-24-5-3-2-4-23(24)29(19)25)13-15-28(16-14-27)26(30)20-7-9-21(10-8-20)35(31,32)22-12-17-33-18-22/h2-11,22H,12-18H2,1H3/t22-/m1/s1.
What are the key properties of (1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(3R)-oxolan-3-yl]sulfonylphenyl]methanone?
(1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(3R)-oxolan-3-yl]sulfonylphenyl]methanone has a molecular weight of 492.60 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'-methylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(3R)-oxolan-3-yl]sulfonylphenyl]methanone is sourced from PubChem (CID 58551307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).