N'-[(2Z)-1-[4-[[(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]methanimidamide

C28H38F3N5O3 — CID 88890468

IUPACN'-[(2Z)-1-[4-[[(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]methanimidamide
SMILESC=C(/C(C)=C(\N=C\N)C(=O)N1CCC(N[C@H]2CCOCC2OC)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C28H38F3N5O3/c1-18(19(2)36-10-6-20-4-5-22(28(29,30)31)14-21(20)15-36)26(33-17-32)27(37)35-11-7-23(8-12-35)34-24-9-13-39-16-25(24)38-3/h4-5,14,17,23-25,34H,2,6-13,15-16H2,1,3H3,(H2,32,33)/b26-18-/t24-,25?/m0/s1
InChIKeyQCDAKJXGBHMVRU-QLQVWOTOSA-N
MW549.64 g/mol
LogP3.22
Rot. Bonds7

About N'-[(2Z)-1-[4-[[(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]methanimidamide

N'-[(2Z)-1-[4-[[(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]methanimidamide (PubChem CID 88890468) has the molecular formula C28H38F3N5O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is N'-[(2Z)-1-[4-[[(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]methanimidamide.

Molecular Properties

Compound NameN'-[(2Z)-1-[4-[[(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]methanimidamide
PubChem CID88890468
Molecular FormulaC28H38F3N5O3
Molecular Weight549.64 g/mol
Exact Mass549.29
IUPAC NameN'-[(2Z)-1-[4-[[(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]methanimidamide
SMILESC=C(/C(C)=C(\N=C\N)C(=O)N1CCC(N[C@H]2CCOCC2OC)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C28H38F3N5O3/c1-18(19(2)36-10-6-20-4-5-22(28(29,30)31)14-21(20)15-36)26(33-17-32)27(37)35-11-7-23(8-12-35)34-24-9-13-39-16-25(24)38-3/h4-5,14,17,23-25,34H,2,6-13,15-16H2,1,3H3,(H2,32,33)/b26-18-/t24-,25?/m0/s1
InChIKeyQCDAKJXGBHMVRU-QLQVWOTOSA-N
XLogP3.22
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 53.22
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-[[(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]methanimidamide with MolForge

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Related Compounds

methyl N'-[(2Z)-1-[4-[[(3R,4R)-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]carbamimidate
CID 88890255
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
N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide
CID 89394915
N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpenta-2,4-dien-2-yl]methanimidamide
CID 88890435
2,2,2-trifluoro-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]ethanimidamide
CID 89394929
[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58784550
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
CID 54597146
2-methoxyethyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 72946380
(2S)-2-[2-[(3-methoxyoxan-4-yl)amino]ethyl]-2-propan-2-yl-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 71069561
N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide
CID 88939287
N'-[(2Z)-1-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethylsulfanyl)cyclohexa-2,4-dien-1-yl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]methanimidamide
CID 88939265
N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-4-[[(2R,6S)-6-(4-methylcyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]methanimidamide
CID 88939340

Frequently Asked Questions

What is the IUPAC name of N'-[(2Z)-1-[4-[[(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]methanimidamide?
The IUPAC name of N'-[(2Z)-1-[4-[[(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]methanimidamide (CID 88890468) is N'-[(2Z)-1-[4-[[(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]methanimidamide.
What is the SMILES notation for N'-[(2Z)-1-[4-[[(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]methanimidamide?
The canonical SMILES for N'-[(2Z)-1-[4-[[(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]methanimidamide is C=C(/C(C)=C(\N=C\N)C(=O)N1CCC(N[C@H]2CCOCC2OC)CC1)N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of N'-[(2Z)-1-[4-[[(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]methanimidamide?
The InChIKey is QCDAKJXGBHMVRU-QLQVWOTOSA-N. The full InChI is InChI=1S/C28H38F3N5O3/c1-18(19(2)36-10-6-20-4-5-22(28(29,30)31)14-21(20)15-36)26(33-17-32)27(37)35-11-7-23(8-12-35)34-24-9-13-39-16-25(24)38-3/h4-5,14,17,23-25,34H,2,6-13,15-16H2,1,3H3,(H2,32,33)/b26-18-/t24-,25?/m0/s1.
What are the key properties of N'-[(2Z)-1-[4-[[(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]methanimidamide?
N'-[(2Z)-1-[4-[[(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]methanimidamide has a molecular weight of 549.64 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-1-[4-[[(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]methanimidamide is sourced from PubChem (CID 88890468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).