N'-[(2E)-3-methoxy-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide

C28H38F3N5O4 — CID 88890365

IUPACN'-[(2E)-3-methoxy-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide
SMILESC=C(/C(OC)=C(\N=C\N)C(=O)N1CCC(N[C@H]2CCOC[C@H]2OC)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C28H38F3N5O4/c1-18(36-10-6-19-4-5-21(28(29,30)31)14-20(19)15-36)26(39-3)25(33-17-32)27(37)35-11-7-22(8-12-35)34-23-9-13-40-16-24(23)38-2/h4-5,14,17,22-24,34H,1,6-13,15-16H2,2-3H3,(H2,32,33)/b26-25+/t23-,24+/m0/s1
InChIKeyFCLCEZDWIZGGRJ-YOXMEHSTSA-N
MW565.64 g/mol
LogP2.81
Rot. Bonds8

About N'-[(2E)-3-methoxy-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide

N'-[(2E)-3-methoxy-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide (PubChem CID 88890365) has the molecular formula C28H38F3N5O4 and a molecular weight of 565.64 g/mol. Its IUPAC name is N'-[(2E)-3-methoxy-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(2E)-3-methoxy-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide
PubChem CID88890365
Molecular FormulaC28H38F3N5O4
Molecular Weight565.64 g/mol
Exact Mass565.29
IUPAC NameN'-[(2E)-3-methoxy-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide
SMILESC=C(/C(OC)=C(\N=C\N)C(=O)N1CCC(N[C@H]2CCOC[C@H]2OC)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C28H38F3N5O4/c1-18(36-10-6-19-4-5-21(28(29,30)31)14-20(19)15-36)26(39-3)25(33-17-32)27(37)35-11-7-22(8-12-35)34-23-9-13-40-16-24(23)38-2/h4-5,14,17,22-24,34H,1,6-13,15-16H2,2-3H3,(H2,32,33)/b26-25+/t23-,24+/m0/s1
InChIKeyFCLCEZDWIZGGRJ-YOXMEHSTSA-N
XLogP2.81
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.64
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2E)-3-methoxy-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide?
The IUPAC name of N'-[(2E)-3-methoxy-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide (CID 88890365) is N'-[(2E)-3-methoxy-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide.
What is the SMILES notation for N'-[(2E)-3-methoxy-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide?
The canonical SMILES for N'-[(2E)-3-methoxy-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide is C=C(/C(OC)=C(\N=C\N)C(=O)N1CCC(N[C@H]2CCOC[C@H]2OC)CC1)N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of N'-[(2E)-3-methoxy-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide?
The InChIKey is FCLCEZDWIZGGRJ-YOXMEHSTSA-N. The full InChI is InChI=1S/C28H38F3N5O4/c1-18(36-10-6-19-4-5-21(28(29,30)31)14-20(19)15-36)26(39-3)25(33-17-32)27(37)35-11-7-22(8-12-35)34-23-9-13-40-16-24(23)38-2/h4-5,14,17,22-24,34H,1,6-13,15-16H2,2-3H3,(H2,32,33)/b26-25+/t23-,24+/m0/s1.
What are the key properties of N'-[(2E)-3-methoxy-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide?
N'-[(2E)-3-methoxy-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide has a molecular weight of 565.64 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2E)-3-methoxy-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide is sourced from PubChem (CID 88890365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).