cis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate

C22H29NO5 — CID 163310104

IUPACcis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](C(=O)N2CCC3(CC2)OCCc2cc(OC)ccc23)C1
InChIInChI=1S/C22H29NO5/c1-26-18-5-6-19-15(14-18)7-12-28-22(19)8-10-23(11-9-22)20(24)16-3-4-17(13-16)21(25)27-2/h5-6,14,16-17H,3-4,7-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyVNGJKNDRZPQDFO-DLBZAZTESA-N
MW387.48 g/mol
LogP2.67
Rot. Bonds3

About cis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate

cis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate (PubChem CID 163310104) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is cis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate
PubChem CID163310104
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Namecis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](C(=O)N2CCC3(CC2)OCCc2cc(OC)ccc23)C1
InChIInChI=1S/C22H29NO5/c1-26-18-5-6-19-15(14-18)7-12-28-22(19)8-10-23(11-9-22)20(24)16-3-4-17(13-16)21(25)27-2/h5-6,14,16-17H,3-4,7-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyVNGJKNDRZPQDFO-DLBZAZTESA-N
XLogP2.67
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopentyl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135117415
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(oxolan-3-yl)methanone
CID 135104833
[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163315370
[1-(2-methoxyethyl)pyrrolidin-3-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135112535
3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-N,N-dimethylpiperidine-1-carboxamide
CID 163316805
2,5-dihydro-1H-pyrrol-2-yl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135092411
2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 135116924
1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone
CID 135094281
(2-amino-5-hydroxyphenyl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135087301
4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide
CID 163306404
(4-chloro-1-methylpyrrol-2-yl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135100622
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 135105422

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate (CID 163310104) is cis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate is COC(=O)[C@@H]1CC[C@H](C(=O)N2CCC3(CC2)OCCc2cc(OC)ccc23)C1.
What is the InChIKey of cis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate?
The InChIKey is VNGJKNDRZPQDFO-DLBZAZTESA-N. The full InChI is InChI=1S/C22H29NO5/c1-26-18-5-6-19-15(14-18)7-12-28-22(19)8-10-23(11-9-22)20(24)16-3-4-17(13-16)21(25)27-2/h5-6,14,16-17H,3-4,7-13H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of cis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate?
cis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 163310104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).