methyl (E)-3-[4-[6-[2-(cyclopropylamino)-2-oxoethoxy]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorocyclohexa-1,5-dien-1-yl]prop-2-enoate

C29H35F3N2O4 — CID 134447265

IUPACmethyl (E)-3-[4-[6-[2-(cyclopropylamino)-2-oxoethoxy]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorocyclohexa-1,5-dien-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=CC(F)C(C2c3ccc(OCC(=O)NC4CC4)cc3CC(C)N2CC(C)(C)F)C(F)=C1
InChIInChI=1S/C29H35F3N2O4/c1-17-11-19-14-21(38-15-25(35)33-20-6-7-20)8-9-22(19)28(34(17)16-29(2,3)32)27-23(30)12-18(13-24(27)31)5-10-26(36)37-4/h5,8-10,12-14,17,20,23,27-28H,6-7,11,15-16H2,1-4H3,(H,33,35)/b10-5+
InChIKeyLJCXEJDEIHKGSR-BJMVGYQFSA-N
MW532.60 g/mol
LogP4.86
Rot. Bonds9

About methyl (E)-3-[4-[6-[2-(cyclopropylamino)-2-oxoethoxy]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorocyclohexa-1,5-dien-1-yl]prop-2-enoate

methyl (E)-3-[4-[6-[2-(cyclopropylamino)-2-oxoethoxy]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorocyclohexa-1,5-dien-1-yl]prop-2-enoate (PubChem CID 134447265) has the molecular formula C29H35F3N2O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is methyl (E)-3-[4-[6-[2-(cyclopropylamino)-2-oxoethoxy]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorocyclohexa-1,5-dien-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[6-[2-(cyclopropylamino)-2-oxoethoxy]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorocyclohexa-1,5-dien-1-yl]prop-2-enoate
PubChem CID134447265
Molecular FormulaC29H35F3N2O4
Molecular Weight532.60 g/mol
Exact Mass532.25
IUPAC Namemethyl (E)-3-[4-[6-[2-(cyclopropylamino)-2-oxoethoxy]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorocyclohexa-1,5-dien-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=CC(F)C(C2c3ccc(OCC(=O)NC4CC4)cc3CC(C)N2CC(C)(C)F)C(F)=C1
InChIInChI=1S/C29H35F3N2O4/c1-17-11-19-14-21(38-15-25(35)33-20-6-7-20)8-9-22(19)28(34(17)16-29(2,3)32)27-23(30)12-18(13-24(27)31)5-10-26(36)37-4/h5,8-10,12-14,17,20,23,27-28H,6-7,11,15-16H2,1-4H3,(H,33,35)/b10-5+
InChIKeyLJCXEJDEIHKGSR-BJMVGYQFSA-N
XLogP4.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[4-[6-[2-(cyclopropylamino)-2-oxoethoxy]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorocyclohexa-1,5-dien-1-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[6-[2-(cyclopropylamino)-2-oxoethoxy]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorocyclohexa-1,5-dien-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[6-[2-(cyclopropylamino)-2-oxoethoxy]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorocyclohexa-1,5-dien-1-yl]prop-2-enoate (CID 134447265) is methyl (E)-3-[4-[6-[2-(cyclopropylamino)-2-oxoethoxy]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorocyclohexa-1,5-dien-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[6-[2-(cyclopropylamino)-2-oxoethoxy]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorocyclohexa-1,5-dien-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[6-[2-(cyclopropylamino)-2-oxoethoxy]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorocyclohexa-1,5-dien-1-yl]prop-2-enoate is COC(=O)/C=C/C1=CC(F)C(C2c3ccc(OCC(=O)NC4CC4)cc3CC(C)N2CC(C)(C)F)C(F)=C1.
What is the InChIKey of methyl (E)-3-[4-[6-[2-(cyclopropylamino)-2-oxoethoxy]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorocyclohexa-1,5-dien-1-yl]prop-2-enoate?
The InChIKey is LJCXEJDEIHKGSR-BJMVGYQFSA-N. The full InChI is InChI=1S/C29H35F3N2O4/c1-17-11-19-14-21(38-15-25(35)33-20-6-7-20)8-9-22(19)28(34(17)16-29(2,3)32)27-23(30)12-18(13-24(27)31)5-10-26(36)37-4/h5,8-10,12-14,17,20,23,27-28H,6-7,11,15-16H2,1-4H3,(H,33,35)/b10-5+.
What are the key properties of methyl (E)-3-[4-[6-[2-(cyclopropylamino)-2-oxoethoxy]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorocyclohexa-1,5-dien-1-yl]prop-2-enoate?
methyl (E)-3-[4-[6-[2-(cyclopropylamino)-2-oxoethoxy]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorocyclohexa-1,5-dien-1-yl]prop-2-enoate has a molecular weight of 532.60 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[6-[2-(cyclopropylamino)-2-oxoethoxy]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorocyclohexa-1,5-dien-1-yl]prop-2-enoate is sourced from PubChem (CID 134447265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).