(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide

C47H56F6N6O2 — CID 78759283

IUPAC(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide
SMILESC=C/C(=C/C)c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C28H32F6N4O.C19H24N2O/c1-7-18(8-2)22-16-24(38-11-9-36(5)10-12-38)35-17-23(22)37(6)25(39)26(3,4)19-13-20(27(29,30)31)15-21(14-19)28(32,33)34;22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h7-8,13-17H,1,9-12H2,2-6H3;2,4,6,13,15,17H,1,3,5,7-12H2/b18-8-;/t;15-,17-/m.1/s1
InChIKeyQBADKJRRVGKRHP-JLXQGRKUSA-N
MW850.99 g/mol
LogP9.06
Rot. Bonds7

About (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide

(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide (PubChem CID 78759283) has the molecular formula C47H56F6N6O2 and a molecular weight of 850.99 g/mol. Its IUPAC name is (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide.

Molecular Properties

Compound Name(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide
PubChem CID78759283
Molecular FormulaC47H56F6N6O2
Molecular Weight850.99 g/mol
Exact Mass850.44
IUPAC Name(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide
SMILESC=C/C(=C/C)c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C28H32F6N4O.C19H24N2O/c1-7-18(8-2)22-16-24(38-11-9-36(5)10-12-38)35-17-23(22)37(6)25(39)26(3,4)19-13-20(27(29,30)31)15-21(14-19)28(32,33)34;22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h7-8,13-17H,1,9-12H2,2-6H3;2,4,6,13,15,17H,1,3,5,7-12H2/b18-8-;/t;15-,17-/m.1/s1
InChIKeyQBADKJRRVGKRHP-JLXQGRKUSA-N
XLogP9.06
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.99
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide?
The IUPAC name of (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide (CID 78759283) is (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide.
What is the SMILES notation for (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide?
The canonical SMILES for (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide is C=C/C(=C/C)c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2.
What is the InChIKey of (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide?
The InChIKey is QBADKJRRVGKRHP-JLXQGRKUSA-N. The full InChI is InChI=1S/C28H32F6N4O.C19H24N2O/c1-7-18(8-2)22-16-24(38-11-9-36(5)10-12-38)35-17-23(22)37(6)25(39)26(3,4)19-13-20(27(29,30)31)15-21(14-19)28(32,33)34;22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h7-8,13-17H,1,9-12H2,2-6H3;2,4,6,13,15,17H,1,3,5,7-12H2/b18-8-;/t;15-,17-/m.1/s1.
What are the key properties of (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide?
(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide has a molecular weight of 850.99 g/mol, XLogP of 9.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methylpiperazin-1-yl)-4-[(3Z)-penta-1,3-dien-3-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 78759283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).