About (4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(4S,4aS,9S)-9-(furan-2-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(1H-imidazol-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol
(4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(4S,4aS,9S)-9-(furan-2-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(1H-imidazol-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol (PubChem CID 157354540) has the molecular formula C141H152N14O10
and a molecular weight of 2202.85 g/mol. Its IUPAC name is (4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(4S,4aS,9S)-9-(furan-2-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(1H-imidazol-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol.
Frequently Asked Questions
What is the IUPAC name of (4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(4S,4aS,9S)-9-(furan-2-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(1H-imidazol-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol?
The IUPAC name of (4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(4S,4aS,9S)-9-(furan-2-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(1H-imidazol-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol (CID 157354540) is (4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(4S,4aS,9S)-9-(furan-2-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(1H-imidazol-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol.
What is the SMILES notation for (4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(4S,4aS,9S)-9-(furan-2-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(1H-imidazol-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol?
The canonical SMILES for (4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(4S,4aS,9S)-9-(furan-2-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(1H-imidazol-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol is O[C@@]12c3ccccc3[C@H](CC3=CC=CC3)N1CCC[C@@H]2CCc1cccnc1.O[C@@]12c3ccccc3[C@H](CC3=CC=CC3)N1CC[C@@H]2CCc1cccnc1.O[C@@]12c3ccccc3[C@H](CC3=CC=CC3)N1COC[C@@H]2CCc1cccnc1.O[C@@]12c3ccccc3[C@H](Cc3ccco3)N1CC[C@@H]2CCc1cccnc1.O[C@@]12c3ccccc3[C@H](Cc3ccco3)N1COC[C@@H]2CCc1cccnc1.O[C@@]12c3ccccc3[C@H](Cc3ncc[nH]3)N1CC[C@@H]2CCc1cccnc1.
What is the InChIKey of (4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(4S,4aS,9S)-9-(furan-2-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(1H-imidazol-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol?
The InChIKey is BHXUNAFCSCAIPD-FNKQMQOXSA-N. The full InChI is InChI=1S/C25H28N2O.C24H26N2O2.C24H26N2O.C23H24N2O3.C23H24N2O2.C22H24N4O/c28-25-21(14-13-20-9-5-15-26-18-20)10-6-16-27(25)24(17-19-7-1-2-8-19)22-11-3-4-12-23(22)25;27-24-20(12-11-19-8-5-13-25-15-19)16-28-17-26(24)23(14-18-6-1-2-7-18)21-9-3-4-10-22(21)24;27-24-20(12-11-19-8-5-14-25-17-19)13-15-26(24)23(16-18-6-1-2-7-18)21-9-3-4-10-22(21)24;26-23-18(10-9-17-5-3-11-24-14-17)15-27-16-25(23)22(13-19-6-4-12-28-19)20-7-1-2-8-21(20)23;26-23-18(10-9-17-5-3-12-24-16-17)11-13-25(23)22(15-19-6-4-14-27-19)20-7-1-2-8-21(20)23;27-22-17(8-7-16-4-3-10-23-15-16)9-13-26(22)20(14-21-24-11-12-25-21)18-5-1-2-6-19(18)22/h1-5,7,9,11-12,15,18,21,24,28H,6,8,10,13-14,16-17H2;1-6,8-10,13,15,20,23,27H,7,11-12,14,16-17H2;1-6,8-10,14,17,20,23,27H,7,11-13,15-16H2;1-8,11-12,14,18,22,26H,9-10,13,15-16H2;1-8,12,14,16,18,22,26H,9-11,13,15H2;1-6,10-12,15,17,20,27H,7-9,13-14H2,(H,24,25)/t21-,24+,25+;2*20-,23-,24-;2*18-,22-,23-;17-,20-,22-/m100000/s1.
What are the key properties of (4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(4S,4aS,9S)-9-(furan-2-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(1H-imidazol-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol?
(4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(4S,4aS,9S)-9-(furan-2-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(1H-imidazol-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol has a molecular weight of 2202.85 g/mol, XLogP of 24.44, 30 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(4S,4aS,9S)-9-(furan-2-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(1H-imidazol-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol is sourced from PubChem (CID 157354540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).