(1R,4aR,12aS)-2-[2-(dimethylamino)ethyl]-12a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,9,10,11,12-octahydropyrido[4,3-f][1,3]diazecine-6,8-dione

C23H36N4O4 — CID 130198495

IUPAC(1R,4aR,12aS)-2-[2-(dimethylamino)ethyl]-12a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,9,10,11,12-octahydropyrido[4,3-f][1,3]diazecine-6,8-dione
SMILESCc1ccc(O)cc1[C@]12CCN(CCN(C)C)[C@H](C)[C@]1(O)CCCNC(=O)NC(=O)C2
InChIInChI=1S/C23H36N4O4/c1-16-6-7-18(28)14-19(16)22-9-11-27(13-12-26(3)4)17(2)23(22,31)8-5-10-24-21(30)25-20(29)15-22/h6-7,14,17,28,31H,5,8-13,15H2,1-4H3,(H2,24,25,29,30)/t17-,22-,23-/m1/s1
InChIKeyLFVKWNUQMYSLOL-NLSFWIRASA-N
MW432.57 g/mol
LogP1.34
Rot. Bonds4

About (1R,4aR,12aS)-2-[2-(dimethylamino)ethyl]-12a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,9,10,11,12-octahydropyrido[4,3-f][1,3]diazecine-6,8-dione

(1R,4aR,12aS)-2-[2-(dimethylamino)ethyl]-12a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,9,10,11,12-octahydropyrido[4,3-f][1,3]diazecine-6,8-dione (PubChem CID 130198495) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is (1R,4aR,12aS)-2-[2-(dimethylamino)ethyl]-12a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,9,10,11,12-octahydropyrido[4,3-f][1,3]diazecine-6,8-dione.

Molecular Properties

Compound Name(1R,4aR,12aS)-2-[2-(dimethylamino)ethyl]-12a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,9,10,11,12-octahydropyrido[4,3-f][1,3]diazecine-6,8-dione
PubChem CID130198495
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Name(1R,4aR,12aS)-2-[2-(dimethylamino)ethyl]-12a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,9,10,11,12-octahydropyrido[4,3-f][1,3]diazecine-6,8-dione
SMILESCc1ccc(O)cc1[C@]12CCN(CCN(C)C)[C@H](C)[C@]1(O)CCCNC(=O)NC(=O)C2
InChIInChI=1S/C23H36N4O4/c1-16-6-7-18(28)14-19(16)22-9-11-27(13-12-26(3)4)17(2)23(22,31)8-5-10-24-21(30)25-20(29)15-22/h6-7,14,17,28,31H,5,8-13,15H2,1-4H3,(H2,24,25,29,30)/t17-,22-,23-/m1/s1
InChIKeyLFVKWNUQMYSLOL-NLSFWIRASA-N
XLogP1.34
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,4aR,12aS)-2-[2-(dimethylamino)ethyl]-12a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,9,10,11,12-octahydropyrido[4,3-f][1,3]diazecine-6,8-dione with MolForge

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Related Compounds

(1R,10S,11R)-21-[2-(dimethylamino)ethyl]-10,16-dihydroxy-4,6,21-triazatetracyclo[9.7.3.01,10.013,18]henicosa-13(18),14,16-triene-3,5-dione
CID 130198547
(1R,9S,10R)-20-ethyl-9,15-dihydroxy-4,6,20-triazatetracyclo[8.7.3.01,9.012,17]icosa-12(17),13,15-triene-3,5-dione
CID 130198483
(1R,4aR,6S,8aS)-2-(2-fluoroethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 90248535
(1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(3-methylbut-3-enyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 126490792
2-(cyclopropylmethyl)-3'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 123329098
(1S,10R,11S,12S)-21-(cyclopropylmethyl)-10,12-dihydroxy-16-methoxy-4,6,21-triazatetracyclo[9.7.3.01,10.013,18]henicosa-13(18),14,16-triene-3,5-dione
CID 134590729
2-(2,2-difluoroethyl)-4'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-1H-imidazole]-2'-one
CID 123333418
3-(8a-hydroxy-1,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl)-4-methylbenzoic acid
CID 142397468
(1R,4aR,6S,8aS)-1'-(cyclopropylmethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 126490712
(9aR)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;methanethiol
CID 144643674
N-(cyclohexylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;ethane
CID 144643715
(E)-3-[6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-N,N,2-trimethylprop-2-enamide
CID 144643738

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,12aS)-2-[2-(dimethylamino)ethyl]-12a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,9,10,11,12-octahydropyrido[4,3-f][1,3]diazecine-6,8-dione?
The IUPAC name of (1R,4aR,12aS)-2-[2-(dimethylamino)ethyl]-12a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,9,10,11,12-octahydropyrido[4,3-f][1,3]diazecine-6,8-dione (CID 130198495) is (1R,4aR,12aS)-2-[2-(dimethylamino)ethyl]-12a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,9,10,11,12-octahydropyrido[4,3-f][1,3]diazecine-6,8-dione.
What is the SMILES notation for (1R,4aR,12aS)-2-[2-(dimethylamino)ethyl]-12a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,9,10,11,12-octahydropyrido[4,3-f][1,3]diazecine-6,8-dione?
The canonical SMILES for (1R,4aR,12aS)-2-[2-(dimethylamino)ethyl]-12a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,9,10,11,12-octahydropyrido[4,3-f][1,3]diazecine-6,8-dione is Cc1ccc(O)cc1[C@]12CCN(CCN(C)C)[C@H](C)[C@]1(O)CCCNC(=O)NC(=O)C2.
What is the InChIKey of (1R,4aR,12aS)-2-[2-(dimethylamino)ethyl]-12a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,9,10,11,12-octahydropyrido[4,3-f][1,3]diazecine-6,8-dione?
The InChIKey is LFVKWNUQMYSLOL-NLSFWIRASA-N. The full InChI is InChI=1S/C23H36N4O4/c1-16-6-7-18(28)14-19(16)22-9-11-27(13-12-26(3)4)17(2)23(22,31)8-5-10-24-21(30)25-20(29)15-22/h6-7,14,17,28,31H,5,8-13,15H2,1-4H3,(H2,24,25,29,30)/t17-,22-,23-/m1/s1.
What are the key properties of (1R,4aR,12aS)-2-[2-(dimethylamino)ethyl]-12a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,9,10,11,12-octahydropyrido[4,3-f][1,3]diazecine-6,8-dione?
(1R,4aR,12aS)-2-[2-(dimethylamino)ethyl]-12a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,9,10,11,12-octahydropyrido[4,3-f][1,3]diazecine-6,8-dione has a molecular weight of 432.57 g/mol, XLogP of 1.34, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,12aS)-2-[2-(dimethylamino)ethyl]-12a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,9,10,11,12-octahydropyrido[4,3-f][1,3]diazecine-6,8-dione is sourced from PubChem (CID 130198495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).