methylidene-[2-(7-oxo-4,5-dihydro-1H-pyrano[3,4-b]pyrrol-3-yl)phenyl]-[4-(2-piperidin-1-ylethoxy)benzoyl]azanium

C28H30N3O4+ — CID 166090269

IUPACmethylidene-[2-(7-oxo-4,5-dihydro-1H-pyrano[3,4-b]pyrrol-3-yl)phenyl]-[4-(2-piperidin-1-ylethoxy)benzoyl]azanium
SMILESC=[N+](C(=O)c1ccc(OCCN2CCCCC2)cc1)c1ccccc1-c1c[nH]c2c1CCOC2=O
InChIInChI=1S/C28H29N3O4/c1-30(25-8-4-3-7-22(25)24-19-29-26-23(24)13-17-35-28(26)33)27(32)20-9-11-21(12-10-20)34-18-16-31-14-5-2-6-15-31/h3-4,7-12,19H,1-2,5-6,13-18H2/p+1
InChIKeyJTUDWEUSZIBJGZ-UHFFFAOYSA-O
MW472.57 g/mol
LogP4.44
Rot. Bonds7

About methylidene-[2-(7-oxo-4,5-dihydro-1H-pyrano[3,4-b]pyrrol-3-yl)phenyl]-[4-(2-piperidin-1-ylethoxy)benzoyl]azanium

methylidene-[2-(7-oxo-4,5-dihydro-1H-pyrano[3,4-b]pyrrol-3-yl)phenyl]-[4-(2-piperidin-1-ylethoxy)benzoyl]azanium (PubChem CID 166090269) has the molecular formula C28H30N3O4+ and a molecular weight of 472.57 g/mol. Its IUPAC name is methylidene-[2-(7-oxo-4,5-dihydro-1H-pyrano[3,4-b]pyrrol-3-yl)phenyl]-[4-(2-piperidin-1-ylethoxy)benzoyl]azanium.

Molecular Properties

Compound Namemethylidene-[2-(7-oxo-4,5-dihydro-1H-pyrano[3,4-b]pyrrol-3-yl)phenyl]-[4-(2-piperidin-1-ylethoxy)benzoyl]azanium
PubChem CID166090269
Molecular FormulaC28H30N3O4+
Molecular Weight472.57 g/mol
Exact Mass472.22
IUPAC Namemethylidene-[2-(7-oxo-4,5-dihydro-1H-pyrano[3,4-b]pyrrol-3-yl)phenyl]-[4-(2-piperidin-1-ylethoxy)benzoyl]azanium
SMILESC=[N+](C(=O)c1ccc(OCCN2CCCCC2)cc1)c1ccccc1-c1c[nH]c2c1CCOC2=O
InChIInChI=1S/C28H29N3O4/c1-30(25-8-4-3-7-22(25)24-19-29-26-23(24)13-17-35-28(26)33)27(32)20-9-11-21(12-10-20)34-18-16-31-14-5-2-6-15-31/h3-4,7-12,19H,1-2,5-6,13-18H2/p+1
InChIKeyJTUDWEUSZIBJGZ-UHFFFAOYSA-O
XLogP4.44
TPSA74.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5,6-dimethyl-4,7-dioxo-1H-indol-3-yl)phenyl]-4-(2-piperidin-1-ylethoxy)benzamide;N-[2-(4,7-dioxo-5,6-dihydro-1H-indol-3-yl)phenyl]-4-(2-piperidin-1-ylethoxy)benzamide;N-[2-(7-oxo-4,5-dihydro-1H-pyrano[3,4-b]pyrrol-3-yl)phenyl]-4-(2-piperidin-1-ylethoxy)benzamide;N-[2-(7-oxo-1,4,5,6-tetrahydroindol-3-yl)phenyl]-4-(2-piperidin-1-ylethoxy)benzamide
CID 159761146
N-[2-(4,7-dioxo-1H-indol-3-yl)phenyl]-4-(2-piperidin-1-ylethoxy)benzamide
CID 139434976
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
2-[4-[2-(azepan-1-yl)ethoxy]phenyl]isoindole-1,3-dione
CID 168516681
methane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride
CID 161045120
1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 140994444
(1Z)-1-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-2-one
CID 10270079
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
[4-(2-piperidin-1-ylethoxy)phenyl]-[3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]naphthalen-2-yl]methanone
CID 10840369

Frequently Asked Questions

What is the IUPAC name of methylidene-[2-(7-oxo-4,5-dihydro-1H-pyrano[3,4-b]pyrrol-3-yl)phenyl]-[4-(2-piperidin-1-ylethoxy)benzoyl]azanium?
The IUPAC name of methylidene-[2-(7-oxo-4,5-dihydro-1H-pyrano[3,4-b]pyrrol-3-yl)phenyl]-[4-(2-piperidin-1-ylethoxy)benzoyl]azanium (CID 166090269) is methylidene-[2-(7-oxo-4,5-dihydro-1H-pyrano[3,4-b]pyrrol-3-yl)phenyl]-[4-(2-piperidin-1-ylethoxy)benzoyl]azanium.
What is the SMILES notation for methylidene-[2-(7-oxo-4,5-dihydro-1H-pyrano[3,4-b]pyrrol-3-yl)phenyl]-[4-(2-piperidin-1-ylethoxy)benzoyl]azanium?
The canonical SMILES for methylidene-[2-(7-oxo-4,5-dihydro-1H-pyrano[3,4-b]pyrrol-3-yl)phenyl]-[4-(2-piperidin-1-ylethoxy)benzoyl]azanium is C=[N+](C(=O)c1ccc(OCCN2CCCCC2)cc1)c1ccccc1-c1c[nH]c2c1CCOC2=O.
What is the InChIKey of methylidene-[2-(7-oxo-4,5-dihydro-1H-pyrano[3,4-b]pyrrol-3-yl)phenyl]-[4-(2-piperidin-1-ylethoxy)benzoyl]azanium?
The InChIKey is JTUDWEUSZIBJGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29N3O4/c1-30(25-8-4-3-7-22(25)24-19-29-26-23(24)13-17-35-28(26)33)27(32)20-9-11-21(12-10-20)34-18-16-31-14-5-2-6-15-31/h3-4,7-12,19H,1-2,5-6,13-18H2/p+1.
What are the key properties of methylidene-[2-(7-oxo-4,5-dihydro-1H-pyrano[3,4-b]pyrrol-3-yl)phenyl]-[4-(2-piperidin-1-ylethoxy)benzoyl]azanium?
methylidene-[2-(7-oxo-4,5-dihydro-1H-pyrano[3,4-b]pyrrol-3-yl)phenyl]-[4-(2-piperidin-1-ylethoxy)benzoyl]azanium has a molecular weight of 472.57 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-[2-(7-oxo-4,5-dihydro-1H-pyrano[3,4-b]pyrrol-3-yl)phenyl]-[4-(2-piperidin-1-ylethoxy)benzoyl]azanium is sourced from PubChem (CID 166090269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).