2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;6-ethyl-3-methyl-2-phenylindolizine

C40H41N3O4 — CID 163706751

IUPAC2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;6-ethyl-3-methyl-2-phenylindolizine
SMILESCCOc1cc(N(CC)CC)ccc1C(=O)c1nc2ccccc2cc1C(=O)O.CCc1ccc2cc(-c3ccccc3)c(C)n2c1
InChIInChI=1S/C23H24N2O4.C17H17N/c1-4-25(5-2)16-11-12-17(20(14-16)29-6-3)22(26)21-18(23(27)28)13-15-9-7-8-10-19(15)24-21;1-3-14-9-10-16-11-17(13(2)18(16)12-14)15-7-5-4-6-8-15/h7-14H,4-6H2,1-3H3,(H,27,28);4-12H,3H2,1-2H3
InChIKeyKFSMKDSRKVIBIT-UHFFFAOYSA-N
MW627.79 g/mol
LogP8.89
Rot. Bonds10

About 2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;6-ethyl-3-methyl-2-phenylindolizine

2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;6-ethyl-3-methyl-2-phenylindolizine (PubChem CID 163706751) has the molecular formula C40H41N3O4 and a molecular weight of 627.79 g/mol. Its IUPAC name is 2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;6-ethyl-3-methyl-2-phenylindolizine.

Molecular Properties

Compound Name2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;6-ethyl-3-methyl-2-phenylindolizine
PubChem CID163706751
Molecular FormulaC40H41N3O4
Molecular Weight627.79 g/mol
Exact Mass627.31
IUPAC Name2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;6-ethyl-3-methyl-2-phenylindolizine
SMILESCCOc1cc(N(CC)CC)ccc1C(=O)c1nc2ccccc2cc1C(=O)O.CCc1ccc2cc(-c3ccccc3)c(C)n2c1
InChIInChI=1S/C23H24N2O4.C17H17N/c1-4-25(5-2)16-11-12-17(20(14-16)29-6-3)22(26)21-18(23(27)28)13-15-9-7-8-10-19(15)24-21;1-3-14-9-10-16-11-17(13(2)18(16)12-14)15-7-5-4-6-8-15/h7-14H,4-6H2,1-3H3,(H,27,28);4-12H,3H2,1-2H3
InChIKeyKFSMKDSRKVIBIT-UHFFFAOYSA-N
XLogP8.89
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;6-ethyl-3-methyl-2-phenylindolizine?
The IUPAC name of 2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;6-ethyl-3-methyl-2-phenylindolizine (CID 163706751) is 2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;6-ethyl-3-methyl-2-phenylindolizine.
What is the SMILES notation for 2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;6-ethyl-3-methyl-2-phenylindolizine?
The canonical SMILES for 2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;6-ethyl-3-methyl-2-phenylindolizine is CCOc1cc(N(CC)CC)ccc1C(=O)c1nc2ccccc2cc1C(=O)O.CCc1ccc2cc(-c3ccccc3)c(C)n2c1.
What is the InChIKey of 2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;6-ethyl-3-methyl-2-phenylindolizine?
The InChIKey is KFSMKDSRKVIBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4.C17H17N/c1-4-25(5-2)16-11-12-17(20(14-16)29-6-3)22(26)21-18(23(27)28)13-15-9-7-8-10-19(15)24-21;1-3-14-9-10-16-11-17(13(2)18(16)12-14)15-7-5-4-6-8-15/h7-14H,4-6H2,1-3H3,(H,27,28);4-12H,3H2,1-2H3.
What are the key properties of 2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;6-ethyl-3-methyl-2-phenylindolizine?
2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;6-ethyl-3-methyl-2-phenylindolizine has a molecular weight of 627.79 g/mol, XLogP of 8.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;6-ethyl-3-methyl-2-phenylindolizine is sourced from PubChem (CID 163706751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).