(4Z)-11-ethynyl-12-(1-methylpyrrolidin-2-yl)-2,7-dioxa-9-azabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione

C16H14N2O4 — CID 140511203

IUPAC(4Z)-11-ethynyl-12-(1-methylpyrrolidin-2-yl)-2,7-dioxa-9-azabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione
SMILESC#Cc1cnc2c(C3CCCN3C)c1OC(=O)/C=C\C(=O)O2
InChIInChI=1S/C16H14N2O4/c1-3-10-9-17-16-14(11-5-4-8-18(11)2)15(10)21-12(19)6-7-13(20)22-16/h1,6-7,9,11H,4-5,8H2,2H3/b7-6-
InChIKeyUOEHBOREQCWHAD-SREVYHEPSA-N
MW298.30 g/mol
LogP1.21
Rot. Bonds1

About (4Z)-11-ethynyl-12-(1-methylpyrrolidin-2-yl)-2,7-dioxa-9-azabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione

(4Z)-11-ethynyl-12-(1-methylpyrrolidin-2-yl)-2,7-dioxa-9-azabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione (PubChem CID 140511203) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is (4Z)-11-ethynyl-12-(1-methylpyrrolidin-2-yl)-2,7-dioxa-9-azabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione.

Molecular Properties

Compound Name(4Z)-11-ethynyl-12-(1-methylpyrrolidin-2-yl)-2,7-dioxa-9-azabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione
PubChem CID140511203
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name(4Z)-11-ethynyl-12-(1-methylpyrrolidin-2-yl)-2,7-dioxa-9-azabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione
SMILESC#Cc1cnc2c(C3CCCN3C)c1OC(=O)/C=C\C(=O)O2
InChIInChI=1S/C16H14N2O4/c1-3-10-9-17-16-14(11-5-4-8-18(11)2)15(10)21-12(19)6-7-13(20)22-16/h1,6-7,9,11H,4-5,8H2,2H3/b7-6-
InChIKeyUOEHBOREQCWHAD-SREVYHEPSA-N
XLogP1.21
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4Z)-11-ethynyl-12-(1-methylpyrrolidin-2-yl)-2,7-dioxa-9-azabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione with MolForge

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Related Compounds

3-ethynyl-5-[(2R)-1-methylpyrrolidin-2-yl]pyridine
CID 10559473
4-(1-methylpyrrolidin-2-yl)pyridine-3-carbonitrile
CID 115017322
5-methyl-2-[(2R)-1-methylpyrrolidin-2-yl]pyridine
CID 97304838
2-(2-methylpyrazol-3-yl)-6-(1-methylpyrrolidin-2-yl)pyridine
CID 127246025
6-(1-methylpyrrolidin-2-yl)pyridine-3-carbonitrile
CID 115017325
2-(1-methylpyrrolidin-2-yl)pyrimidine
CID 89060530
2-bromo-6-[(2R)-1-methylpyrrolidin-2-yl]pyridine
CID 124641952
[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]urea
CID 149435675
5-[(2S)-1-methylpyrrolidin-2-yl]-2-[5-[(2S)-1-methylpyrrolidin-2-yl]furo[2,3-b]pyridin-2-yl]furo[2,3-b]pyridine
CID 45141024
3-(1-methylpiperidin-2-yl)-1,2-oxazol-5-amine
CID 115015914
4-(1-methylpyrrolidin-2-yl)-1,3-thiazole
CID 143153913
4-[6-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid
CID 124987095

Frequently Asked Questions

What is the IUPAC name of (4Z)-11-ethynyl-12-(1-methylpyrrolidin-2-yl)-2,7-dioxa-9-azabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione?
The IUPAC name of (4Z)-11-ethynyl-12-(1-methylpyrrolidin-2-yl)-2,7-dioxa-9-azabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione (CID 140511203) is (4Z)-11-ethynyl-12-(1-methylpyrrolidin-2-yl)-2,7-dioxa-9-azabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione.
What is the SMILES notation for (4Z)-11-ethynyl-12-(1-methylpyrrolidin-2-yl)-2,7-dioxa-9-azabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione?
The canonical SMILES for (4Z)-11-ethynyl-12-(1-methylpyrrolidin-2-yl)-2,7-dioxa-9-azabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione is C#Cc1cnc2c(C3CCCN3C)c1OC(=O)/C=C\C(=O)O2.
What is the InChIKey of (4Z)-11-ethynyl-12-(1-methylpyrrolidin-2-yl)-2,7-dioxa-9-azabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione?
The InChIKey is UOEHBOREQCWHAD-SREVYHEPSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-3-10-9-17-16-14(11-5-4-8-18(11)2)15(10)21-12(19)6-7-13(20)22-16/h1,6-7,9,11H,4-5,8H2,2H3/b7-6-.
What are the key properties of (4Z)-11-ethynyl-12-(1-methylpyrrolidin-2-yl)-2,7-dioxa-9-azabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione?
(4Z)-11-ethynyl-12-(1-methylpyrrolidin-2-yl)-2,7-dioxa-9-azabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione has a molecular weight of 298.30 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-11-ethynyl-12-(1-methylpyrrolidin-2-yl)-2,7-dioxa-9-azabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione is sourced from PubChem (CID 140511203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).