[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone

C24H36N2O4 — CID 163315370

IUPAC[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
SMILESCCCO[C@@H]1C[C@@H](C(=O)N2CCC3(CC2)OCCc2cc(OC)ccc23)CC[C@H]1N
InChIInChI=1S/C24H36N2O4/c1-3-13-29-22-16-18(4-7-21(22)25)23(27)26-11-9-24(10-12-26)20-6-5-19(28-2)15-17(20)8-14-30-24/h5-6,15,18,21-22H,3-4,7-14,16,25H2,1-2H3/t18-,21+,22+/m0/s1
InChIKeyDBQUCBUNLUGCHZ-VLCRHTCISA-N
MW416.56 g/mol
LogP3.01
Rot. Bonds5

About [(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone

[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone (PubChem CID 163315370) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is [(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
PubChem CID163315370
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Name[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
SMILESCCCO[C@@H]1C[C@@H](C(=O)N2CCC3(CC2)OCCc2cc(OC)ccc23)CC[C@H]1N
InChIInChI=1S/C24H36N2O4/c1-3-13-29-22-16-18(4-7-21(22)25)23(27)26-11-9-24(10-12-26)20-6-5-19(28-2)15-17(20)8-14-30-24/h5-6,15,18,21-22H,3-4,7-14,16,25H2,1-2H3/t18-,21+,22+/m0/s1
InChIKeyDBQUCBUNLUGCHZ-VLCRHTCISA-N
XLogP3.01
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate
CID 163310104
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
[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-amino-5-hydroxyphenyl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135087301
2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 135116924
4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide
CID 163306404
[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-[4-(4-methylphenoxy)piperidin-1-yl]methanone
CID 155508194
1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-(4-methylpyrazol-1-yl)propan-1-one
CID 135093120
[1-(4-aminocyclohexyl)triazol-4-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163310711

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
The IUPAC name of [(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone (CID 163315370) is [(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for [(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for [(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone is CCCO[C@@H]1C[C@@H](C(=O)N2CCC3(CC2)OCCc2cc(OC)ccc23)CC[C@H]1N.
What is the InChIKey of [(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
The InChIKey is DBQUCBUNLUGCHZ-VLCRHTCISA-N. The full InChI is InChI=1S/C24H36N2O4/c1-3-13-29-22-16-18(4-7-21(22)25)23(27)26-11-9-24(10-12-26)20-6-5-19(28-2)15-17(20)8-14-30-24/h5-6,15,18,21-22H,3-4,7-14,16,25H2,1-2H3/t18-,21+,22+/m0/s1.
What are the key properties of [(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone has a molecular weight of 416.56 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 163315370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).