(3aR,5R,6R,7aS)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C23H30N4O2 — CID 172671617

IUPAC(3aR,5R,6R,7aS)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1cc2c(cc1CN1C[C@H]3C[C@@H](Nc4cnccn4)[C@H](O)C[C@H]3C1)CCC2
InChIInChI=1S/C23H30N4O2/c1-29-22-10-16-4-2-3-15(16)7-19(22)14-27-12-17-8-20(21(28)9-18(17)13-27)26-23-11-24-5-6-25-23/h5-7,10-11,17-18,20-21,28H,2-4,8-9,12-14H2,1H3,(H,25,26)/t17-,18+,20-,21-/m1/s1
InChIKeyPITMTPPLYFYBEV-KOUHRCEDSA-N
MW394.52 g/mol
LogP2.66
Rot. Bonds5

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

(3aR,5R,6R,7aS)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172671617) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172671617
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(3aR,5R,6R,7aS)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1cc2c(cc1CN1C[C@H]3C[C@@H](Nc4cnccn4)[C@H](O)C[C@H]3C1)CCC2
InChIInChI=1S/C23H30N4O2/c1-29-22-10-16-4-2-3-15(16)7-19(22)14-27-12-17-8-20(21(28)9-18(17)13-27)26-23-11-24-5-6-25-23/h5-7,10-11,17-18,20-21,28H,2-4,8-9,12-14H2,1H3,(H,25,26)/t17-,18+,20-,21-/m1/s1
InChIKeyPITMTPPLYFYBEV-KOUHRCEDSA-N
XLogP2.66
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3aR,5R,6R,7aS)-2-[(2-methoxy-4-pyridinyl)methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172656959
methyl 4-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]benzoate
CID 172667878
(3aR,5R,6R,7aS)-2-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172655267
(3R,5S)-5-amino-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-3-ol
CID 146046794
(3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172666144
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone
CID 172656998
[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-propoxyphenyl)methanone
CID 172668087
(3aR,5R,6R,7aS)-2-(6-methyl-2-pyridinyl)-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175643315
(3aS,4S,6aR)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92559152
(3aR,5R,6R,7aS)-2-(benzenesulfonyl)-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172673902
1-[(3R,4R)-4-hydroxy-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134706006
[6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 135116818

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172671617) is (3aR,5R,6R,7aS)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is COc1cc2c(cc1CN1C[C@H]3C[C@@H](Nc4cnccn4)[C@H](O)C[C@H]3C1)CCC2.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is PITMTPPLYFYBEV-KOUHRCEDSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-29-22-10-16-4-2-3-15(16)7-19(22)14-27-12-17-8-20(21(28)9-18(17)13-27)26-23-11-24-5-6-25-23/h5-7,10-11,17-18,20-21,28H,2-4,8-9,12-14H2,1H3,(H,25,26)/t17-,18+,20-,21-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 394.52 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172671617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).