2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;1-(1-methylnaphthalen-2-yl)indolizine

C42H39N3O4 — CID 163881900

IUPAC2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;1-(1-methylnaphthalen-2-yl)indolizine
SMILESCCOc1cc(N(CC)CC)ccc1C(=O)c1nc2ccccc2cc1C(=O)O.Cc1c(-c2ccn3ccccc23)ccc2ccccc12
InChIInChI=1S/C23H24N2O4.C19H15N/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;1-14-16-7-3-2-6-15(16)9-10-17(14)18-11-13-20-12-5-4-8-19(18)20/h7-14H,4-6H2,1-3H3,(H,27,28);2-13H,1H3
InChIKeyPTYQHXQPWTXFCD-UHFFFAOYSA-N
MW649.79 g/mol
LogP9.48
Rot. Bonds9

About 2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;1-(1-methylnaphthalen-2-yl)indolizine

2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;1-(1-methylnaphthalen-2-yl)indolizine (PubChem CID 163881900) has the molecular formula C42H39N3O4 and a molecular weight of 649.79 g/mol. Its IUPAC name is 2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;1-(1-methylnaphthalen-2-yl)indolizine.

Molecular Properties

Compound Name2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;1-(1-methylnaphthalen-2-yl)indolizine
PubChem CID163881900
Molecular FormulaC42H39N3O4
Molecular Weight649.79 g/mol
Exact Mass649.29
IUPAC Name2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;1-(1-methylnaphthalen-2-yl)indolizine
SMILESCCOc1cc(N(CC)CC)ccc1C(=O)c1nc2ccccc2cc1C(=O)O.Cc1c(-c2ccn3ccccc23)ccc2ccccc12
InChIInChI=1S/C23H24N2O4.C19H15N/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;1-14-16-7-3-2-6-15(16)9-10-17(14)18-11-13-20-12-5-4-8-19(18)20/h7-14H,4-6H2,1-3H3,(H,27,28);2-13H,1H3
InChIKeyPTYQHXQPWTXFCD-UHFFFAOYSA-N
XLogP9.48
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 59.48
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;1-(1-methylnaphthalen-2-yl)indolizine?
The IUPAC name of 2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;1-(1-methylnaphthalen-2-yl)indolizine (CID 163881900) is 2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;1-(1-methylnaphthalen-2-yl)indolizine.
What is the SMILES notation for 2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;1-(1-methylnaphthalen-2-yl)indolizine?
The canonical SMILES for 2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;1-(1-methylnaphthalen-2-yl)indolizine is CCOc1cc(N(CC)CC)ccc1C(=O)c1nc2ccccc2cc1C(=O)O.Cc1c(-c2ccn3ccccc23)ccc2ccccc12.
What is the InChIKey of 2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;1-(1-methylnaphthalen-2-yl)indolizine?
The InChIKey is PTYQHXQPWTXFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4.C19H15N/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;1-14-16-7-3-2-6-15(16)9-10-17(14)18-11-13-20-12-5-4-8-19(18)20/h7-14H,4-6H2,1-3H3,(H,27,28);2-13H,1H3.
What are the key properties of 2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;1-(1-methylnaphthalen-2-yl)indolizine?
2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;1-(1-methylnaphthalen-2-yl)indolizine has a molecular weight of 649.79 g/mol, XLogP of 9.48, 9 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;1-(1-methylnaphthalen-2-yl)indolizine is sourced from PubChem (CID 163881900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).