[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone

C28H30N2O5 — CID 58550908

IUPAC[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1O[C@@H]1CCC[C@H]1O
InChIInChI=1S/C28H30N2O5/c1-33-25-18-19(11-12-24(25)34-23-9-4-7-21(23)31)27(32)29-16-13-28(14-17-29)26-10-5-15-30(26)20-6-2-3-8-22(20)35-28/h2-3,5-6,8,10-12,15,18,21,23,31H,4,7,9,13-14,16-17H2,1H3/t21-,23-/m1/s1
InChIKeyWISOKJZWBVIMMQ-FYYLOGMGSA-N
MW474.56 g/mol
LogP4.30
Rot. Bonds4

About [4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone

[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone (PubChem CID 58550908) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is [4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone.

Molecular Properties

Compound Name[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
PubChem CID58550908
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1O[C@@H]1CCC[C@H]1O
InChIInChI=1S/C28H30N2O5/c1-33-25-18-19(11-12-24(25)34-23-9-4-7-21(23)31)27(32)29-16-13-28(14-17-29)26-10-5-15-30(26)20-6-2-3-8-22(20)35-28/h2-3,5-6,8,10-12,15,18,21,23,31H,4,7,9,13-14,16-17H2,1H3/t21-,23-/m1/s1
InChIKeyWISOKJZWBVIMMQ-FYYLOGMGSA-N
XLogP4.30
TPSA73.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]methanone
CID 58551576
[4-(2-ethoxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550957
(4-methoxy-3-methylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58551251
[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)-(3-methoxy-4-propoxyphenyl)methanone
CID 58551439
(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone
CID 58551692
[4-(2-ethoxyethoxy)-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
CID 58550763
[7'-(aminomethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]-(4-ethyl-3-methoxyphenyl)methanone
CID 58551453
(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

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
The IUPAC name of [4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone (CID 58550908) is [4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone.
What is the SMILES notation for [4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
The canonical SMILES for [4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone is COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1O[C@@H]1CCC[C@H]1O.
What is the InChIKey of [4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
The InChIKey is WISOKJZWBVIMMQ-FYYLOGMGSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-33-25-18-19(11-12-24(25)34-23-9-4-7-21(23)31)27(32)29-16-13-28(14-17-29)26-10-5-15-30(26)20-6-2-3-8-22(20)35-28/h2-3,5-6,8,10-12,15,18,21,23,31H,4,7,9,13-14,16-17H2,1H3/t21-,23-/m1/s1.
What are the key properties of [4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone has a molecular weight of 474.56 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone is sourced from PubChem (CID 58550908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).