methyl N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]carbamimidate

C28H38F3N5O3 — CID 88890342

IUPACmethyl N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]carbamimidate
SMILESC=C(/C(C)=C(\N=C(\N)OC)C(=O)N1CCC(NC2CCOCC2)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C28H38F3N5O3/c1-18(19(2)36-11-6-20-4-5-22(28(29,30)31)16-21(20)17-36)25(34-27(32)38-3)26(37)35-12-7-23(8-13-35)33-24-9-14-39-15-10-24/h4-5,16,23-24,33H,2,6-15,17H2,1,3H3,(H2,32,34)/b25-18-
InChIKeyKZFCKFGCRSDUOI-BWAHOGKJSA-N
MW549.64 g/mol
LogP3.57
Rot. Bonds6

About methyl N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]carbamimidate

methyl N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]carbamimidate (PubChem CID 88890342) has the molecular formula C28H38F3N5O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is methyl N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]carbamimidate.

Molecular Properties

Compound Namemethyl N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]carbamimidate
PubChem CID88890342
Molecular FormulaC28H38F3N5O3
Molecular Weight549.64 g/mol
Exact Mass549.29
IUPAC Namemethyl N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]carbamimidate
SMILESC=C(/C(C)=C(\N=C(\N)OC)C(=O)N1CCC(NC2CCOCC2)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C28H38F3N5O3/c1-18(19(2)36-11-6-20-4-5-22(28(29,30)31)16-21(20)17-36)25(34-27(32)38-3)26(37)35-12-7-23(8-13-35)33-24-9-14-39-15-10-24/h4-5,16,23-24,33H,2,6-15,17H2,1,3H3,(H2,32,34)/b25-18-
InChIKeyKZFCKFGCRSDUOI-BWAHOGKJSA-N
XLogP3.57
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze methyl N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]carbamimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]carbamimidate?
The IUPAC name of methyl N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]carbamimidate (CID 88890342) is methyl N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]carbamimidate.
What is the SMILES notation for methyl N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]carbamimidate?
The canonical SMILES for methyl N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]carbamimidate is C=C(/C(C)=C(\N=C(\N)OC)C(=O)N1CCC(NC2CCOCC2)CC1)N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of methyl N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]carbamimidate?
The InChIKey is KZFCKFGCRSDUOI-BWAHOGKJSA-N. The full InChI is InChI=1S/C28H38F3N5O3/c1-18(19(2)36-11-6-20-4-5-22(28(29,30)31)16-21(20)17-36)25(34-27(32)38-3)26(37)35-12-7-23(8-13-35)33-24-9-14-39-15-10-24/h4-5,16,23-24,33H,2,6-15,17H2,1,3H3,(H2,32,34)/b25-18-.
What are the key properties of methyl N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]carbamimidate?
methyl N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]carbamimidate has a molecular weight of 549.64 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]carbamimidate is sourced from PubChem (CID 88890342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).