(Z)-1-[(2'S,6'S)-6-methoxy-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-2'-yl]-N'-methylethene-1,2-diamine

C18H27N3O2 — CID 168912569

IUPAC(Z)-1-[(2'S,6'S)-6-methoxy-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-2'-yl]-N'-methylethene-1,2-diamine
SMILESCN/C=C(\N)[C@@H]1CC2(C[C@H](C)N1)OCCc1cc(OC)ccc12
InChIInChI=1S/C18H27N3O2/c1-12-9-18(10-17(21-12)16(19)11-20-2)15-5-4-14(22-3)8-13(15)6-7-23-18/h4-5,8,11-12,17,20-21H,6-7,9-10,19H2,1-3H3/b16-11-/t12-,17-,18?/m0/s1
InChIKeyMVFXKLPCLFDUKZ-SDSGJWFMSA-N
MW317.43 g/mol
LogP1.62
Rot. Bonds3

About (Z)-1-[(2'S,6'S)-6-methoxy-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-2'-yl]-N'-methylethene-1,2-diamine

(Z)-1-[(2'S,6'S)-6-methoxy-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-2'-yl]-N'-methylethene-1,2-diamine (PubChem CID 168912569) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (Z)-1-[(2'S,6'S)-6-methoxy-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-2'-yl]-N'-methylethene-1,2-diamine.

Molecular Properties

Compound Name(Z)-1-[(2'S,6'S)-6-methoxy-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-2'-yl]-N'-methylethene-1,2-diamine
PubChem CID168912569
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(Z)-1-[(2'S,6'S)-6-methoxy-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-2'-yl]-N'-methylethene-1,2-diamine
SMILESCN/C=C(\N)[C@@H]1CC2(C[C@H](C)N1)OCCc1cc(OC)ccc12
InChIInChI=1S/C18H27N3O2/c1-12-9-18(10-17(21-12)16(19)11-20-2)15-5-4-14(22-3)8-13(15)6-7-23-18/h4-5,8,11-12,17,20-21H,6-7,9-10,19H2,1-3H3/b16-11-/t12-,17-,18?/m0/s1
InChIKeyMVFXKLPCLFDUKZ-SDSGJWFMSA-N
XLogP1.62
TPSA68.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (Z)-1-[(2'S,6'S)-6-methoxy-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-2'-yl]-N'-methylethene-1,2-diamine with MolForge

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Related Compounds

(2-amino-5-hydroxyphenyl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135087301
cyclopentyl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135117415
cis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate
CID 163310104
2,5-dihydro-1H-pyrrol-2-yl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135092411
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(oxolan-3-yl)methanone
CID 135104833
4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide
CID 163306404
6-methoxy-1'-[4-(methoxymethyl)piperidin-1-yl]sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 163312867
6-methoxy-1'-[(2-methylpyrazol-3-yl)methyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 163306429
5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1-methylpyrimidine-2,4-dione
CID 135119938
[1-(4-aminocyclohexyl)triazol-4-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163310711
1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone
CID 135094281
6-methoxy-1'-(3-methyl-2-pyridinyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 135103863

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(2'S,6'S)-6-methoxy-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-2'-yl]-N'-methylethene-1,2-diamine?
The IUPAC name of (Z)-1-[(2'S,6'S)-6-methoxy-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-2'-yl]-N'-methylethene-1,2-diamine (CID 168912569) is (Z)-1-[(2'S,6'S)-6-methoxy-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-2'-yl]-N'-methylethene-1,2-diamine.
What is the SMILES notation for (Z)-1-[(2'S,6'S)-6-methoxy-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-2'-yl]-N'-methylethene-1,2-diamine?
The canonical SMILES for (Z)-1-[(2'S,6'S)-6-methoxy-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-2'-yl]-N'-methylethene-1,2-diamine is CN/C=C(\N)[C@@H]1CC2(C[C@H](C)N1)OCCc1cc(OC)ccc12.
What is the InChIKey of (Z)-1-[(2'S,6'S)-6-methoxy-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-2'-yl]-N'-methylethene-1,2-diamine?
The InChIKey is MVFXKLPCLFDUKZ-SDSGJWFMSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-12-9-18(10-17(21-12)16(19)11-20-2)15-5-4-14(22-3)8-13(15)6-7-23-18/h4-5,8,11-12,17,20-21H,6-7,9-10,19H2,1-3H3/b16-11-/t12-,17-,18?/m0/s1.
What are the key properties of (Z)-1-[(2'S,6'S)-6-methoxy-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-2'-yl]-N'-methylethene-1,2-diamine?
(Z)-1-[(2'S,6'S)-6-methoxy-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-2'-yl]-N'-methylethene-1,2-diamine has a molecular weight of 317.43 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(2'S,6'S)-6-methoxy-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-2'-yl]-N'-methylethene-1,2-diamine is sourced from PubChem (CID 168912569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).