2-[4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylphenoxy]-2-methylpropanoic acid

C28H27N3O5 — CID 58550921

IUPAC2-[4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C28H27N3O5/c1-18-16-19(8-10-22(18)35-27(2,3)26(33)34)25(32)30-14-12-28(13-15-30)24-11-9-20(17-29)31(24)21-6-4-5-7-23(21)36-28/h4-11,16H,12-15H2,1-3H3,(H,33,34)
InChIKeySBPRTBYXYVTQNC-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.42
Rot. Bonds4

About 2-[4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylphenoxy]-2-methylpropanoic acid

2-[4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 58550921) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-[4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID58550921
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name2-[4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C28H27N3O5/c1-18-16-19(8-10-22(18)35-27(2,3)26(33)34)25(32)30-14-12-28(13-15-30)24-11-9-20(17-29)31(24)21-6-4-5-7-23(21)36-28/h4-11,16H,12-15H2,1-3H3,(H,33,34)
InChIKeySBPRTBYXYVTQNC-UHFFFAOYSA-N
XLogP4.42
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-(3-chloro-4-methylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58551447
1-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58550816
1-[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58551708
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
1-[4-(difluoromethylsulfonyl)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58551815
(3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58551586
acetyl acetate;1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-ethyl-3-methoxyphenyl)-[1'-[(Z)-hydroxyiminomethyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
CID 172935387
[4-(2-methoxyethoxy)-3-methylphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550795
4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;molecular hydrogen
CID 161165597
1-[2-methoxy-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]phenoxy]propan-2-one;molecular hydrogen
CID 158181981

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylphenoxy]-2-methylpropanoic acid (CID 58550921) is 2-[4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is SBPRTBYXYVTQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-18-16-19(8-10-22(18)35-27(2,3)26(33)34)25(32)30-14-12-28(13-15-30)24-11-9-20(17-29)31(24)21-6-4-5-7-23(21)36-28/h4-11,16H,12-15H2,1-3H3,(H,33,34).
What are the key properties of 2-[4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 485.54 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58550921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).