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

C31H42F3N5O3 — CID 88890469

IUPACN'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide
SMILESC=C(/C(C)=C(\N=C(\N)C1CC1)C(=O)N1CCC(N[C@H]2CCOC[C@H]2OC)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C31H42F3N5O3/c1-19(20(2)39-12-8-21-6-7-24(31(32,33)34)16-23(21)17-39)28(37-29(35)22-4-5-22)30(40)38-13-9-25(10-14-38)36-26-11-15-42-18-27(26)41-3/h6-7,16,22,25-27,36H,2,4-5,8-15,17-18H2,1,3H3,(H2,35,37)/b28-19-/t26-,27+/m0/s1
InChIKeyLOJJWOAFHLUHOU-SDWYPMKQSA-N
MW589.70 g/mol
LogP4.00
Rot. Bonds8

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

N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide (PubChem CID 88890469) has the molecular formula C31H42F3N5O3 and a molecular weight of 589.70 g/mol. Its IUPAC name is N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide.

Molecular Properties

Compound NameN'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide
PubChem CID88890469
Molecular FormulaC31H42F3N5O3
Molecular Weight589.70 g/mol
Exact Mass589.32
IUPAC NameN'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide
SMILESC=C(/C(C)=C(\N=C(\N)C1CC1)C(=O)N1CCC(N[C@H]2CCOC[C@H]2OC)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C31H42F3N5O3/c1-19(20(2)39-12-8-21-6-7-24(31(32,33)34)16-23(21)17-39)28(37-29(35)22-4-5-22)30(40)38-13-9-25(10-14-38)36-26-11-15-42-18-27(26)41-3/h6-7,16,22,25-27,36H,2,4-5,8-15,17-18H2,1,3H3,(H2,35,37)/b28-19-/t26-,27+/m0/s1
InChIKeyLOJJWOAFHLUHOU-SDWYPMKQSA-N
XLogP4.00
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.70
LogP ≤ 54.00
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 N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide?
The IUPAC name of N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide (CID 88890469) is N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide.
What is the SMILES notation for N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide?
The canonical SMILES for N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide is C=C(/C(C)=C(\N=C(\N)C1CC1)C(=O)N1CCC(N[C@H]2CCOC[C@H]2OC)CC1)N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide?
The InChIKey is LOJJWOAFHLUHOU-SDWYPMKQSA-N. The full InChI is InChI=1S/C31H42F3N5O3/c1-19(20(2)39-12-8-21-6-7-24(31(32,33)34)16-23(21)17-39)28(37-29(35)22-4-5-22)30(40)38-13-9-25(10-14-38)36-26-11-15-42-18-27(26)41-3/h6-7,16,22,25-27,36H,2,4-5,8-15,17-18H2,1,3H3,(H2,35,37)/b28-19-/t26-,27+/m0/s1.
What are the key properties of N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide?
N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide has a molecular weight of 589.70 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide is sourced from PubChem (CID 88890469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).