2-[5-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

C35H35N5O3 — CID 11028215

IUPAC2-[5-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCCN(CC)CCOc1ccc(-c2cnc(N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)CCO4)nc2)cc1
InChIInChI=1S/C35H35N5O3/c1-3-39(4-2)16-18-42-27-12-9-23(10-13-27)26-20-36-35(37-21-26)40-22-29-32(38-30-8-6-5-7-28(30)34(29)41)33(40)25-11-14-31-24(19-25)15-17-43-31/h5-14,19-21,33H,3-4,15-18,22H2,1-2H3,(H,38,41)
InChIKeyHVWJVGHTKLDAGJ-UHFFFAOYSA-N
MW573.70 g/mol
LogP5.75
Rot. Bonds9

About 2-[5-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

2-[5-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 11028215) has the molecular formula C35H35N5O3 and a molecular weight of 573.70 g/mol. Its IUPAC name is 2-[5-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name2-[5-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID11028215
Molecular FormulaC35H35N5O3
Molecular Weight573.70 g/mol
Exact Mass573.27
IUPAC Name2-[5-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCCN(CC)CCOc1ccc(-c2cnc(N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)CCO4)nc2)cc1
InChIInChI=1S/C35H35N5O3/c1-3-39(4-2)16-18-42-27-12-9-23(10-13-27)26-20-36-35(37-21-26)40-22-29-32(38-30-8-6-5-7-28(30)34(29)41)33(40)25-11-14-31-24(19-25)15-17-43-31/h5-14,19-21,33H,3-4,15-18,22H2,1-2H3,(H,38,41)
InChIKeyHVWJVGHTKLDAGJ-UHFFFAOYSA-N
XLogP5.75
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 2-[5-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 11028215) is 2-[5-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.
What is the SMILES notation for 2-[5-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 2-[5-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is CCN(CC)CCOc1ccc(-c2cnc(N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)CCO4)nc2)cc1.
What is the InChIKey of 2-[5-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is HVWJVGHTKLDAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O3/c1-3-39(4-2)16-18-42-27-12-9-23(10-13-27)26-20-36-35(37-21-26)40-22-29-32(38-30-8-6-5-7-28(30)34(29)41)33(40)25-11-14-31-24(19-25)15-17-43-31/h5-14,19-21,33H,3-4,15-18,22H2,1-2H3,(H,38,41).
What are the key properties of 2-[5-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
2-[5-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 573.70 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 11028215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).