(3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C24H35N3O3 — CID 172657224

IUPAC(3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1ccc2c(c1)C=C(CN1C[C@H]3C[C@@H](N4CCN(C)CC4)[C@H](O)C[C@H]3C1)CO2
InChIInChI=1S/C24H35N3O3/c1-25-5-7-27(8-6-25)22-11-19-14-26(15-20(19)12-23(22)28)13-17-9-18-10-21(29-2)3-4-24(18)30-16-17/h3-4,9-10,19-20,22-23,28H,5-8,11-16H2,1-2H3/t19-,20+,22-,23-/m1/s1
InChIKeyUHWXMSXUFZEPFX-IRMYBRCSSA-N
MW413.56 g/mol
LogP1.79
Rot. Bonds4

About (3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172657224) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172657224
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name(3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1ccc2c(c1)C=C(CN1C[C@H]3C[C@@H](N4CCN(C)CC4)[C@H](O)C[C@H]3C1)CO2
InChIInChI=1S/C24H35N3O3/c1-25-5-7-27(8-6-25)22-11-19-14-26(15-20(19)12-23(22)28)13-17-9-18-10-21(29-2)3-4-24(18)30-16-17/h3-4,9-10,19-20,22-23,28H,5-8,11-16H2,1-2H3/t19-,20+,22-,23-/m1/s1
InChIKeyUHWXMSXUFZEPFX-IRMYBRCSSA-N
XLogP1.79
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

(3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172910076
(3R,4S)-3-ethyl-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-methylpiperidin-4-ol
CID 133120080
2-[(2R)-4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-propan-2-ylpiperazin-2-yl]ethanol
CID 98677545
4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane
CID 139598716
(R)-[1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 99932443
(3aR,5R,6R,7aS)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175645795
(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172660698
3-chloro-6-[4-[(6-methoxy-2H-chromen-3-yl)methyl]piperazin-1-yl]pyridazine
CID 50980464
4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72915228
2-[(3S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine
CID 92615747
4-[(6-methoxy-2H-chromen-3-yl)methyl]-2-[6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine
CID 132778350
[(3S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl]methanol
CID 25306756

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172657224) is (3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is COc1ccc2c(c1)C=C(CN1C[C@H]3C[C@@H](N4CCN(C)CC4)[C@H](O)C[C@H]3C1)CO2.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is UHWXMSXUFZEPFX-IRMYBRCSSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-25-5-7-27(8-6-25)22-11-19-14-26(15-20(19)12-23(22)28)13-17-9-18-10-21(29-2)3-4-24(18)30-16-17/h3-4,9-10,19-20,22-23,28H,5-8,11-16H2,1-2H3/t19-,20+,22-,23-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 413.56 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172657224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).