2-amino-6-[6-[1-[2-(dimethylamino)ethylamino]ethenyl]-3-pyridinyl]-1-ethanimidoyl-4-(trifluoromethyl)-7,8,9,10-tetrahydrophenanthridin-8-ol;N-methylethanamine

C30H40F3N7O — CID 170610565

IUPAC2-amino-6-[6-[1-[2-(dimethylamino)ethylamino]ethenyl]-3-pyridinyl]-1-ethanimidoyl-4-(trifluoromethyl)-7,8,9,10-tetrahydrophenanthridin-8-ol;N-methylethanamine
SMILESCCNC.[H]/N=C(\C)c1c(N)cc(C(F)(F)F)c2nc(-c3ccc(C(=C)NCCN(C)C)nc3)c3c(c12)CCC(O)C3
InChIInChI=1S/C27H31F3N6O.C3H9N/c1-14(31)23-21(32)12-20(27(28,29)30)26-24(23)18-7-6-17(37)11-19(18)25(35-26)16-5-8-22(34-13-16)15(2)33-9-10-36(3)4;1-3-4-2/h5,8,12-13,17,31,33,37H,2,6-7,9-11,32H2,1,3-4H3;4H,3H2,1-2H3/b31-14+;
InChIKeyVOAWBVDLDWKJHA-NJKUOPELSA-N
MW571.69 g/mol
LogP4.48
Rot. Bonds8

About 2-amino-6-[6-[1-[2-(dimethylamino)ethylamino]ethenyl]-3-pyridinyl]-1-ethanimidoyl-4-(trifluoromethyl)-7,8,9,10-tetrahydrophenanthridin-8-ol;N-methylethanamine

2-amino-6-[6-[1-[2-(dimethylamino)ethylamino]ethenyl]-3-pyridinyl]-1-ethanimidoyl-4-(trifluoromethyl)-7,8,9,10-tetrahydrophenanthridin-8-ol;N-methylethanamine (PubChem CID 170610565) has the molecular formula C30H40F3N7O and a molecular weight of 571.69 g/mol. Its IUPAC name is 2-amino-6-[6-[1-[2-(dimethylamino)ethylamino]ethenyl]-3-pyridinyl]-1-ethanimidoyl-4-(trifluoromethyl)-7,8,9,10-tetrahydrophenanthridin-8-ol;N-methylethanamine.

Molecular Properties

Compound Name2-amino-6-[6-[1-[2-(dimethylamino)ethylamino]ethenyl]-3-pyridinyl]-1-ethanimidoyl-4-(trifluoromethyl)-7,8,9,10-tetrahydrophenanthridin-8-ol;N-methylethanamine
PubChem CID170610565
Molecular FormulaC30H40F3N7O
Molecular Weight571.69 g/mol
Exact Mass571.32
IUPAC Name2-amino-6-[6-[1-[2-(dimethylamino)ethylamino]ethenyl]-3-pyridinyl]-1-ethanimidoyl-4-(trifluoromethyl)-7,8,9,10-tetrahydrophenanthridin-8-ol;N-methylethanamine
SMILESCCNC.[H]/N=C(\C)c1c(N)cc(C(F)(F)F)c2nc(-c3ccc(C(=C)NCCN(C)C)nc3)c3c(c12)CCC(O)C3
InChIInChI=1S/C27H31F3N6O.C3H9N/c1-14(31)23-21(32)12-20(27(28,29)30)26-24(23)18-7-6-17(37)11-19(18)25(35-26)16-5-8-22(34-13-16)15(2)33-9-10-36(3)4;1-3-4-2/h5,8,12-13,17,31,33,37H,2,6-7,9-11,32H2,1,3-4H3;4H,3H2,1-2H3/b31-14+;
InChIKeyVOAWBVDLDWKJHA-NJKUOPELSA-N
XLogP4.48
TPSA123.18 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.69
LogP ≤ 54.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[6-[1-[2-(dimethylamino)ethylamino]ethenyl]-3-pyridinyl]-1-ethanimidoyl-4-(trifluoromethyl)-7,8,9,10-tetrahydrophenanthridin-8-ol;N-methylethanamine?
The IUPAC name of 2-amino-6-[6-[1-[2-(dimethylamino)ethylamino]ethenyl]-3-pyridinyl]-1-ethanimidoyl-4-(trifluoromethyl)-7,8,9,10-tetrahydrophenanthridin-8-ol;N-methylethanamine (CID 170610565) is 2-amino-6-[6-[1-[2-(dimethylamino)ethylamino]ethenyl]-3-pyridinyl]-1-ethanimidoyl-4-(trifluoromethyl)-7,8,9,10-tetrahydrophenanthridin-8-ol;N-methylethanamine.
What is the SMILES notation for 2-amino-6-[6-[1-[2-(dimethylamino)ethylamino]ethenyl]-3-pyridinyl]-1-ethanimidoyl-4-(trifluoromethyl)-7,8,9,10-tetrahydrophenanthridin-8-ol;N-methylethanamine?
The canonical SMILES for 2-amino-6-[6-[1-[2-(dimethylamino)ethylamino]ethenyl]-3-pyridinyl]-1-ethanimidoyl-4-(trifluoromethyl)-7,8,9,10-tetrahydrophenanthridin-8-ol;N-methylethanamine is CCNC.[H]/N=C(\C)c1c(N)cc(C(F)(F)F)c2nc(-c3ccc(C(=C)NCCN(C)C)nc3)c3c(c12)CCC(O)C3.
What is the InChIKey of 2-amino-6-[6-[1-[2-(dimethylamino)ethylamino]ethenyl]-3-pyridinyl]-1-ethanimidoyl-4-(trifluoromethyl)-7,8,9,10-tetrahydrophenanthridin-8-ol;N-methylethanamine?
The InChIKey is VOAWBVDLDWKJHA-NJKUOPELSA-N. The full InChI is InChI=1S/C27H31F3N6O.C3H9N/c1-14(31)23-21(32)12-20(27(28,29)30)26-24(23)18-7-6-17(37)11-19(18)25(35-26)16-5-8-22(34-13-16)15(2)33-9-10-36(3)4;1-3-4-2/h5,8,12-13,17,31,33,37H,2,6-7,9-11,32H2,1,3-4H3;4H,3H2,1-2H3/b31-14+;.
What are the key properties of 2-amino-6-[6-[1-[2-(dimethylamino)ethylamino]ethenyl]-3-pyridinyl]-1-ethanimidoyl-4-(trifluoromethyl)-7,8,9,10-tetrahydrophenanthridin-8-ol;N-methylethanamine?
2-amino-6-[6-[1-[2-(dimethylamino)ethylamino]ethenyl]-3-pyridinyl]-1-ethanimidoyl-4-(trifluoromethyl)-7,8,9,10-tetrahydrophenanthridin-8-ol;N-methylethanamine has a molecular weight of 571.69 g/mol, XLogP of 4.48, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[6-[1-[2-(dimethylamino)ethylamino]ethenyl]-3-pyridinyl]-1-ethanimidoyl-4-(trifluoromethyl)-7,8,9,10-tetrahydrophenanthridin-8-ol;N-methylethanamine is sourced from PubChem (CID 170610565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).