methyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate

C31H42N2O4 — CID 66987282

IUPACmethyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
SMILESCOC(=O)CCCCC=C(COc1cccc2ccccc12)C(=O)NC1CCN(CC2CCCCC2)C1
InChIInChI=1S/C31H42N2O4/c1-36-30(34)18-7-3-6-14-26(23-37-29-17-10-15-25-13-8-9-16-28(25)29)31(35)32-27-19-20-33(22-27)21-24-11-4-2-5-12-24/h8-10,13-17,24,27H,2-7,11-12,18-23H2,1H3,(H,32,35)
InChIKeyOVSSQJFSFDRFPZ-UHFFFAOYSA-N
MW506.69 g/mol
LogP5.65
Rot. Bonds12

About methyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate

methyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate (PubChem CID 66987282) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is methyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate.

Molecular Properties

Compound Namemethyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
PubChem CID66987282
Molecular FormulaC31H42N2O4
Molecular Weight506.69 g/mol
Exact Mass506.31
IUPAC Namemethyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
SMILESCOC(=O)CCCCC=C(COc1cccc2ccccc12)C(=O)NC1CCN(CC2CCCCC2)C1
InChIInChI=1S/C31H42N2O4/c1-36-30(34)18-7-3-6-14-26(23-37-29-17-10-15-25-13-8-9-16-28(25)29)31(35)32-27-19-20-33(22-27)21-24-11-4-2-5-12-24/h8-10,13-17,24,27H,2-7,11-12,18-23H2,1H3,(H,32,35)
InChIKeyOVSSQJFSFDRFPZ-UHFFFAOYSA-N
XLogP5.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate with MolForge

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Related Compounds

methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987722
methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987647
(E)-8-[(1-ethylpyrrolidin-3-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
CID 66987194
8-[(1-ethylpyrrolidin-3-yl)amino]-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
CID 66987328
N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enediamide
CID 90937867
(E)-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide
CID 141170921
N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
CID 74348945
(E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225890
3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid
CID 87452619
(E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225987
(E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
CID 87225825
methyl (E)-8-(furan-2-ylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 141170931

Frequently Asked Questions

What is the IUPAC name of methyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate?
The IUPAC name of methyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate (CID 66987282) is methyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate.
What is the SMILES notation for methyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate?
The canonical SMILES for methyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate is COC(=O)CCCCC=C(COc1cccc2ccccc12)C(=O)NC1CCN(CC2CCCCC2)C1.
What is the InChIKey of methyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate?
The InChIKey is OVSSQJFSFDRFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-36-30(34)18-7-3-6-14-26(23-37-29-17-10-15-25-13-8-9-16-28(25)29)31(35)32-27-19-20-33(22-27)21-24-11-4-2-5-12-24/h8-10,13-17,24,27H,2-7,11-12,18-23H2,1H3,(H,32,35).
What are the key properties of methyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate?
methyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate has a molecular weight of 506.69 g/mol, XLogP of 5.65, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate is sourced from PubChem (CID 66987282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).