(3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione

C28H33F3N6O3 — CID 172550652

IUPAC(3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)C[C@@H]3CN(CC(=O)N4CCN(C)CC4)c4c(C)cccc4N(C)C(=O)[C@H]32)n1
InChIInChI=1S/C28H33F3N6O3/c1-17-6-5-7-21-25(17)36(16-24(39)35-10-8-33(3)9-11-35)15-19-13-23(38)37(26(19)27(40)34(21)4)22-14-20(28(29,30)31)12-18(2)32-22/h5-7,12,14,19,26H,8-11,13,15-16H2,1-4H3/t19-,26+/m1/s1
InChIKeyFIXYBCRLCLDVNB-BCHFMIIMSA-N
MW558.61 g/mol
LogP2.70
Rot. Bonds3

About (3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione

(3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (PubChem CID 172550652) has the molecular formula C28H33F3N6O3 and a molecular weight of 558.61 g/mol. Its IUPAC name is (3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione.

Molecular Properties

Compound Name(3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
PubChem CID172550652
Molecular FormulaC28H33F3N6O3
Molecular Weight558.61 g/mol
Exact Mass558.26
IUPAC Name(3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)C[C@@H]3CN(CC(=O)N4CCN(C)CC4)c4c(C)cccc4N(C)C(=O)[C@H]32)n1
InChIInChI=1S/C28H33F3N6O3/c1-17-6-5-7-21-25(17)36(16-24(39)35-10-8-33(3)9-11-35)15-19-13-23(38)37(26(19)27(40)34(21)4)22-14-20(28(29,30)31)12-18(2)32-22/h5-7,12,14,19,26H,8-11,13,15-16H2,1-4H3/t19-,26+/m1/s1
InChIKeyFIXYBCRLCLDVNB-BCHFMIIMSA-N
XLogP2.70
TPSA80.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione with MolForge

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Related Compounds

(11aS)-5-[(3,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 175886575
(3aR,11aS)-5-[(3,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 172550648
(3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[1-(1-prop-2-enoylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 176826904
(11aS)-6-chloro-10-methyl-5-[(1-methylpiperidin-4-yl)methyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 175886316
(3aR,11aS)-6-chloro-10-methyl-5-[2-(methylamino)ethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 175896355
(3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[2-(1-prop-2-enoylazetidin-3-yl)pyrimidin-4-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 176826777
(3aR,11aS)-5-[2-[(3aR,7aR)-2-prop-2-enoyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 176826989
(E)-N-[[4-[[(3aR,11aS)-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-2-enamide
CID 176827044
(3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[1-(4-prop-2-enoylpiperazin-1-yl)-1,2,4-triazol-3-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 176826973
(3aR,11aS)-6-chloro-5-[[1-(2-fluoroethyl)piperidin-4-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 172550628
(3aR,11aS)-6-chloro-5-[2-[[(3R,4R)-4-hydroxy-1-prop-2-enoylpiperidin-3-yl]-methylamino]ethyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 176826954
tert-butyl (2R)-4-[2-[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]ethyl]-2-methylpiperazine-1-carboxylate
CID 172550618

Frequently Asked Questions

What is the IUPAC name of (3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?
The IUPAC name of (3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (CID 172550652) is (3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione.
What is the SMILES notation for (3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?
The canonical SMILES for (3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is Cc1cc(C(F)(F)F)cc(N2C(=O)C[C@@H]3CN(CC(=O)N4CCN(C)CC4)c4c(C)cccc4N(C)C(=O)[C@H]32)n1.
What is the InChIKey of (3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?
The InChIKey is FIXYBCRLCLDVNB-BCHFMIIMSA-N. The full InChI is InChI=1S/C28H33F3N6O3/c1-17-6-5-7-21-25(17)36(16-24(39)35-10-8-33(3)9-11-35)15-19-13-23(38)37(26(19)27(40)34(21)4)22-14-20(28(29,30)31)12-18(2)32-22/h5-7,12,14,19,26H,8-11,13,15-16H2,1-4H3/t19-,26+/m1/s1.
What are the key properties of (3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?
(3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione has a molecular weight of 558.61 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is sourced from PubChem (CID 172550652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).