(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)-N-[[4-[[[(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]amino]methyl]cyclohexyl]methyl]prop-2-enamide

C40H46N2O8 — CID 18518196

IUPAC(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)-N-[[4-[[[(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]amino]methyl]cyclohexyl]methyl]prop-2-enamide
SMILESCOc1cc2ccc(/C=C/C(=O)NCC3CCC(CNC(=O)/C=C/c4ccc5cc(OC)c(OC)c(OC)c5c4)CC3)cc2c(OC)c1OC
InChIInChI=1S/C40H46N2O8/c1-45-33-21-29-15-11-25(19-31(29)37(47-3)39(33)49-5)13-17-35(43)41-23-27-7-9-28(10-8-27)24-42-36(44)18-14-26-12-16-30-22-34(46-2)40(50-6)38(48-4)32(30)20-26/h11-22,27-28H,7-10,23-24H2,1-6H3,(H,41,43)(H,42,44)/b17-13+,18-14+
InChIKeyAGTATSSQPDZIOV-HBKJEHTGSA-N
MW682.81 g/mol
LogP6.81
Rot. Bonds14

About (E)-3-(6,7,8-trimethoxynaphthalen-2-yl)-N-[[4-[[[(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]amino]methyl]cyclohexyl]methyl]prop-2-enamide

(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)-N-[[4-[[[(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]amino]methyl]cyclohexyl]methyl]prop-2-enamide (PubChem CID 18518196) has the molecular formula C40H46N2O8 and a molecular weight of 682.81 g/mol. Its IUPAC name is (E)-3-(6,7,8-trimethoxynaphthalen-2-yl)-N-[[4-[[[(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]amino]methyl]cyclohexyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)-N-[[4-[[[(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]amino]methyl]cyclohexyl]methyl]prop-2-enamide
PubChem CID18518196
Molecular FormulaC40H46N2O8
Molecular Weight682.81 g/mol
Exact Mass682.33
IUPAC Name(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)-N-[[4-[[[(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]amino]methyl]cyclohexyl]methyl]prop-2-enamide
SMILESCOc1cc2ccc(/C=C/C(=O)NCC3CCC(CNC(=O)/C=C/c4ccc5cc(OC)c(OC)c(OC)c5c4)CC3)cc2c(OC)c1OC
InChIInChI=1S/C40H46N2O8/c1-45-33-21-29-15-11-25(19-31(29)37(47-3)39(33)49-5)13-17-35(43)41-23-27-7-9-28(10-8-27)24-42-36(44)18-14-26-12-16-30-22-34(46-2)40(50-6)38(48-4)32(30)20-26/h11-22,27-28H,7-10,23-24H2,1-6H3,(H,41,43)(H,42,44)/b17-13+,18-14+
InChIKeyAGTATSSQPDZIOV-HBKJEHTGSA-N
XLogP6.81
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.81
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-(6,7,8-trimethoxynaphthalen-2-yl)-N-[[4-[[[(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]amino]methyl]cyclohexyl]methyl]prop-2-enamide with MolForge

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Related Compounds

N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
1-[4-[[methyl-[[1-[3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]amino]methyl]piperidin-1-yl]-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-en-1-one;hydrochloride
CID 69492398
(E)-N-(2-cyclopropylethyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 86816342
methyl 2-[[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767565
methyl 2-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767558
(E)-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 99903531
(E)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90521658
(E)-3-(4-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide
CID 115344107
(E)-3-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide
CID 115344108
(E)-3-(3,4-dimethoxyphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide
CID 121109116
(E)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(4-methylphenyl)prop-2-enamide
CID 108935511
(E)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 121109305

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6,7,8-trimethoxynaphthalen-2-yl)-N-[[4-[[[(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]amino]methyl]cyclohexyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6,7,8-trimethoxynaphthalen-2-yl)-N-[[4-[[[(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]amino]methyl]cyclohexyl]methyl]prop-2-enamide (CID 18518196) is (E)-3-(6,7,8-trimethoxynaphthalen-2-yl)-N-[[4-[[[(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]amino]methyl]cyclohexyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6,7,8-trimethoxynaphthalen-2-yl)-N-[[4-[[[(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]amino]methyl]cyclohexyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6,7,8-trimethoxynaphthalen-2-yl)-N-[[4-[[[(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]amino]methyl]cyclohexyl]methyl]prop-2-enamide is COc1cc2ccc(/C=C/C(=O)NCC3CCC(CNC(=O)/C=C/c4ccc5cc(OC)c(OC)c(OC)c5c4)CC3)cc2c(OC)c1OC.
What is the InChIKey of (E)-3-(6,7,8-trimethoxynaphthalen-2-yl)-N-[[4-[[[(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]amino]methyl]cyclohexyl]methyl]prop-2-enamide?
The InChIKey is AGTATSSQPDZIOV-HBKJEHTGSA-N. The full InChI is InChI=1S/C40H46N2O8/c1-45-33-21-29-15-11-25(19-31(29)37(47-3)39(33)49-5)13-17-35(43)41-23-27-7-9-28(10-8-27)24-42-36(44)18-14-26-12-16-30-22-34(46-2)40(50-6)38(48-4)32(30)20-26/h11-22,27-28H,7-10,23-24H2,1-6H3,(H,41,43)(H,42,44)/b17-13+,18-14+.
What are the key properties of (E)-3-(6,7,8-trimethoxynaphthalen-2-yl)-N-[[4-[[[(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]amino]methyl]cyclohexyl]methyl]prop-2-enamide?
(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)-N-[[4-[[[(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]amino]methyl]cyclohexyl]methyl]prop-2-enamide has a molecular weight of 682.81 g/mol, XLogP of 6.81, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6,7,8-trimethoxynaphthalen-2-yl)-N-[[4-[[[(E)-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]amino]methyl]cyclohexyl]methyl]prop-2-enamide is sourced from PubChem (CID 18518196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).