(3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone

C26H28N2O3 — CID 58551586

IUPAC(3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
SMILESCc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OC(C)C
InChIInChI=1S/C26H28N2O3/c1-18(2)30-22-11-10-20(17-19(22)3)25(29)27-15-12-26(13-16-27)24-9-6-14-28(24)21-7-4-5-8-23(21)31-26/h4-11,14,17-18H,12-13,15-16H2,1-3H3
InChIKeyVGFAHHMBYXWMRB-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.10
Rot. Bonds3

About (3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone

(3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone (PubChem CID 58551586) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is (3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone.

Molecular Properties

Compound Name(3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
PubChem CID58551586
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name(3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
SMILESCc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OC(C)C
InChIInChI=1S/C26H28N2O3/c1-18(2)30-22-11-10-20(17-19(22)3)25(29)27-15-12-26(13-16-27)24-9-6-14-28(24)21-7-4-5-8-23(21)31-26/h4-11,14,17-18H,12-13,15-16H2,1-3H3
InChIKeyVGFAHHMBYXWMRB-UHFFFAOYSA-N
XLogP5.10
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-methoxyethoxy)-3-methylphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550795
2-[(2S)-butan-2-yl]oxy-5-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile
CID 58551593
phenyl(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
CID 54670652
(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58551251
[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
1-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile
CID 58550816
[4-(2-ethoxyethoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550763
4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile
CID 58551090
(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone;molecular hydrogen
CID 159661606
(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
(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-(3-methylphenyl)methanone
CID 148931457

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
The IUPAC name of (3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone (CID 58551586) is (3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone.
What is the SMILES notation for (3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
The canonical SMILES for (3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone is Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OC(C)C.
What is the InChIKey of (3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
The InChIKey is VGFAHHMBYXWMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-18(2)30-22-11-10-20(17-19(22)3)25(29)27-15-12-26(13-16-27)24-9-6-14-28(24)21-7-4-5-8-23(21)31-26/h4-11,14,17-18H,12-13,15-16H2,1-3H3.
What are the key properties of (3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
(3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone has a molecular weight of 416.52 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-propan-2-yloxyphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone is sourced from PubChem (CID 58551586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).