(11R)-17-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one

C32H38F3N7O3 — CID 166561215

IUPAC(11R)-17-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
SMILESCOc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc5nc4n3CCCCCCCC(=O)N[C@H]5C(F)(F)F)n(C)c12
InChIInChI=1S/C32H38F3N7O3/c1-40-27-23(15-20(17-25(27)45-2)31(44)41-13-8-9-21(36)18-41)38-30(40)24-16-19-11-12-22-28(32(33,34)35)39-26(43)10-6-4-3-5-7-14-42(24)29(19)37-22/h11-12,15-17,21,28H,3-10,13-14,18,36H2,1-2H3,(H,39,43)/t21-,28-/m1/s1
InChIKeyWRRGUCBUTYVHDC-LYZGTLIUSA-N
MW625.70 g/mol
LogP5.24
Rot. Bonds3

About (11R)-17-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one

(11R)-17-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one (PubChem CID 166561215) has the molecular formula C32H38F3N7O3 and a molecular weight of 625.70 g/mol. Its IUPAC name is (11R)-17-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one.

Molecular Properties

Compound Name(11R)-17-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
PubChem CID166561215
Molecular FormulaC32H38F3N7O3
Molecular Weight625.70 g/mol
Exact Mass625.30
IUPAC Name(11R)-17-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
SMILESCOc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc5nc4n3CCCCCCCC(=O)N[C@H]5C(F)(F)F)n(C)c12
InChIInChI=1S/C32H38F3N7O3/c1-40-27-23(15-20(17-25(27)45-2)31(44)41-13-8-9-21(36)18-41)38-30(40)24-16-19-11-12-22-28(32(33,34)35)39-26(43)10-6-4-3-5-7-14-42(24)29(19)37-22/h11-12,15-17,21,28H,3-10,13-14,18,36H2,1-2H3,(H,39,43)/t21-,28-/m1/s1
InChIKeyWRRGUCBUTYVHDC-LYZGTLIUSA-N
XLogP5.24
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (11R)-17-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one with MolForge

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Related Compounds

[(3R)-3-aminopiperidin-1-yl]-[2-(11,11-dimethyl-10-oxa-1,19-diazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166815248
(2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462481
(3R,5R,8R,10R,13R)-19-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-13-methyl-1,12,21-triazapentacyclo[12.5.2.03,5.08,10.017,20]henicosa-14(21),15,17(20),18-tetraen-11-one
CID 171462263
(2R,6R)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,13-diazatetracyclo[11.5.2.13,6.016,20]henicosa-1(19),14,16(20),17-tetraen-21-one
CID 171462499
(3-aminopiperidin-1-yl)-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 118158934
(2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2,5-dimethyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462746
(3-aminopiperidin-1-yl)-[2-[1-(2,2-dimethylpropyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 118158974
(3-aminopiperidin-1-yl)-[7-methoxy-1-methyl-2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-2-yl]benzimidazol-5-yl]methanone
CID 118158930
(11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
CID 171462819
(2R)-17-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6-cyclopropyl-2-methyl-3,7,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one
CID 171462614
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(2-hydroxyethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122703159
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 122702856

Frequently Asked Questions

What is the IUPAC name of (11R)-17-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one?
The IUPAC name of (11R)-17-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one (CID 166561215) is (11R)-17-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one.
What is the SMILES notation for (11R)-17-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one?
The canonical SMILES for (11R)-17-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one is COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc5nc4n3CCCCCCCC(=O)N[C@H]5C(F)(F)F)n(C)c12.
What is the InChIKey of (11R)-17-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one?
The InChIKey is WRRGUCBUTYVHDC-LYZGTLIUSA-N. The full InChI is InChI=1S/C32H38F3N7O3/c1-40-27-23(15-20(17-25(27)45-2)31(44)41-13-8-9-21(36)18-41)38-30(40)24-16-19-11-12-22-28(32(33,34)35)39-26(43)10-6-4-3-5-7-14-42(24)29(19)37-22/h11-12,15-17,21,28H,3-10,13-14,18,36H2,1-2H3,(H,39,43)/t21-,28-/m1/s1.
What are the key properties of (11R)-17-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one?
(11R)-17-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one has a molecular weight of 625.70 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-17-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one is sourced from PubChem (CID 166561215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).