(E)-but-2-enedioic acid;3-(6-methoxynaphthalen-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane

C23H28N2O5 — CID 131728061

IUPAC(E)-but-2-enedioic acid;3-(6-methoxynaphthalen-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
SMILESCOc1ccc2cc(N3CC4CCCC(C3)N4C)ccc2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H24N2O.C4H4O4/c1-20-17-4-3-5-18(20)13-21(12-17)16-8-6-15-11-19(22-2)9-7-14(15)10-16;5-3(6)1-2-4(7)8/h6-11,17-18H,3-5,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyICAPHPLBEZMQSV-WLHGVMLRSA-N
MW412.49 g/mol
LogP3.23
Rot. Bonds4

About (E)-but-2-enedioic acid;3-(6-methoxynaphthalen-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane

(E)-but-2-enedioic acid;3-(6-methoxynaphthalen-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane (PubChem CID 131728061) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-(6-methoxynaphthalen-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-(6-methoxynaphthalen-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
PubChem CID131728061
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name(E)-but-2-enedioic acid;3-(6-methoxynaphthalen-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
SMILESCOc1ccc2cc(N3CC4CCCC(C3)N4C)ccc2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H24N2O.C4H4O4/c1-20-17-4-3-5-18(20)13-21(12-17)16-8-6-15-11-19(22-2)9-7-14(15)10-16;5-3(6)1-2-4(7)8/h6-11,17-18H,3-5,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyICAPHPLBEZMQSV-WLHGVMLRSA-N
XLogP3.23
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;3-(6-methoxynaphthalen-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-but-2-enedioic acid;3-[6-(6-methoxynaphthalen-2-yl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane
CID 158610054
(E)-but-2-enedioic acid;3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
CID 157107561
[(3S,4S)-1-cyclobutyl-4-(2-methylpropyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 121479211
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 16769688
(1S,5R)-3-(6-methoxynaphthalen-2-yl)oxy-8-methyl-8-azabicyclo[3.2.1]octane
CID 66933157
(3R)-1-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875717
(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 90114938
3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)prop-2-enoic acid
CID 71964428
1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 62302561
bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine
CID 86737178
[(3S,4S)-1-cyclobutyl-4-phenylpiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 121479259

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-(6-methoxynaphthalen-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
The IUPAC name of (E)-but-2-enedioic acid;3-(6-methoxynaphthalen-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane (CID 131728061) is (E)-but-2-enedioic acid;3-(6-methoxynaphthalen-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for (E)-but-2-enedioic acid;3-(6-methoxynaphthalen-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
The canonical SMILES for (E)-but-2-enedioic acid;3-(6-methoxynaphthalen-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane is COc1ccc2cc(N3CC4CCCC(C3)N4C)ccc2c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-(6-methoxynaphthalen-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
The InChIKey is ICAPHPLBEZMQSV-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H24N2O.C4H4O4/c1-20-17-4-3-5-18(20)13-21(12-17)16-8-6-15-11-19(22-2)9-7-14(15)10-16;5-3(6)1-2-4(7)8/h6-11,17-18H,3-5,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-(6-methoxynaphthalen-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
(E)-but-2-enedioic acid;3-(6-methoxynaphthalen-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane has a molecular weight of 412.49 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-(6-methoxynaphthalen-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 131728061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).