methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate

C30H40N2O4 — CID 66987647

IUPACmethyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
SMILESCOC(=O)CCCCC=C(COc1cccc2ccccc12)C(=O)NC1CCN(C2CCCC2)CC1
InChIInChI=1S/C30H40N2O4/c1-35-29(33)17-4-2-3-11-24(22-36-28-16-9-12-23-10-5-8-15-27(23)28)30(34)31-25-18-20-32(21-19-25)26-13-6-7-14-26/h5,8-12,15-16,25-26H,2-4,6-7,13-14,17-22H2,1H3,(H,31,34)
InChIKeyUELMSYOELVDQSB-UHFFFAOYSA-N
MW492.66 g/mol
LogP5.40
Rot. Bonds11

About methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate

methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate (PubChem CID 66987647) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate.

Molecular Properties

Compound Namemethyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
PubChem CID66987647
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Namemethyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
SMILESCOC(=O)CCCCC=C(COc1cccc2ccccc12)C(=O)NC1CCN(C2CCCC2)CC1
InChIInChI=1S/C30H40N2O4/c1-35-29(33)17-4-2-3-11-24(22-36-28-16-9-12-23-10-5-8-15-27(23)28)30(34)31-25-18-20-32(21-19-25)26-13-6-7-14-26/h5,8-12,15-16,25-26H,2-4,6-7,13-14,17-22H2,1H3,(H,31,34)
InChIKeyUELMSYOELVDQSB-UHFFFAOYSA-N
XLogP5.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.40
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-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987722
methyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987282
(E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225987
N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
CID 74348945
(E)-8-[(1-ethylpyrrolidin-3-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
CID 66987194
(E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225890
(E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
CID 87225825
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
3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid
CID 87452619
methyl (E)-8-(furan-2-ylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 141170931
methyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987892

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate?
The IUPAC name of methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate (CID 66987647) is methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate.
What is the SMILES notation for methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate?
The canonical SMILES for methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate is COC(=O)CCCCC=C(COc1cccc2ccccc12)C(=O)NC1CCN(C2CCCC2)CC1.
What is the InChIKey of methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate?
The InChIKey is UELMSYOELVDQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-35-29(33)17-4-2-3-11-24(22-36-28-16-9-12-23-10-5-8-15-27(23)28)30(34)31-25-18-20-32(21-19-25)26-13-6-7-14-26/h5,8-12,15-16,25-26H,2-4,6-7,13-14,17-22H2,1H3,(H,31,34).
What are the key properties of methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate?
methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate has a molecular weight of 492.66 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate is sourced from PubChem (CID 66987647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).