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

C29H40F3N5O4 — CID 88890255

IUPACmethyl 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
SMILESC=C(/C(C)=C(\N=C(\N)OC)C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2OC)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C29H40F3N5O4/c1-18(19(2)37-11-7-20-5-6-22(29(30,31)32)15-21(20)16-37)26(35-28(33)40-4)27(38)36-12-8-23(9-13-36)34-24-10-14-41-17-25(24)39-3/h5-6,15,23-25,34H,2,7-14,16-17H2,1,3-4H3,(H2,33,35)/b26-18-/t24-,25+/m1/s1
InChIKeyCVVLSPZUNRDMQZ-VRRJTVEGSA-N
MW579.66 g/mol
LogP3.20
Rot. Bonds7

About 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

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 (PubChem CID 88890255) has the molecular formula C29H40F3N5O4 and a molecular weight of 579.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID88890255
Molecular FormulaC29H40F3N5O4
Molecular Weight579.66 g/mol
Exact Mass579.30
IUPAC Namemethyl 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
SMILESC=C(/C(C)=C(\N=C(\N)OC)C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2OC)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C29H40F3N5O4/c1-18(19(2)37-11-7-20-5-6-22(29(30,31)32)15-21(20)16-37)26(35-28(33)40-4)27(38)36-12-8-23(9-13-36)34-24-10-14-41-17-25(24)39-3/h5-6,15,23-25,34H,2,7-14,16-17H2,1,3-4H3,(H2,33,35)/b26-18-/t24-,25+/m1/s1
InChIKeyCVVLSPZUNRDMQZ-VRRJTVEGSA-N
XLogP3.20
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.66
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C(C)=C(\N=C(\N)OC)C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2OC)CC1)N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of 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?
The InChIKey is CVVLSPZUNRDMQZ-VRRJTVEGSA-N. The full InChI is InChI=1S/C29H40F3N5O4/c1-18(19(2)37-11-7-20-5-6-22(29(30,31)32)15-21(20)16-37)26(35-28(33)40-4)27(38)36-12-8-23(9-13-36)34-24-10-14-41-17-25(24)39-3/h5-6,15,23-25,34H,2,7-14,16-17H2,1,3-4H3,(H2,33,35)/b26-18-/t24-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 579.66 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88890255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).