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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Related Compounds

2-[4-(diethylamino)-2-ethoxybenzoyl]quinoline-3-carboxylic acid;6-ethyl-3-methyl-2-phenylindolizine
CID 163706751
3-[4-(diethylamino)-2-methylbenzoyl]quinoxaline-2-carboxylic acid
CID 21438891
2-[(2-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid;4-(diethylamino)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;4-(2,5-dimethylpyrrol-1-yl)-2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid;2-[(2-methylnaphthalen-1-yl)methoxy]benzoic acid
CID 158618945
2-[bis[4-(diethylamino)-2-ethoxyphenyl]methyl]pyridine-3-carboxylic acid
CID 70973947
2-(2,4-diethoxyphenyl)quinoline-4-carboxylic acid
CID 753136
2-[(7-chloronaphthalen-1-yl)methoxy]-4-(diethylamino)benzoic acid
CID 46202294
[4-(diethylamino)-2-ethoxyphenyl] 2-[4-(diethylamino)-2-ethoxyphenyl]benzoate
CID 129099505
2-[butyl(ethyl)amino]quinoline-3-carboxylic acid
CID 28952092
[4-[(3-carboxy-2-pyridinyl)-[4-(diethylamino)-2-ethoxyphenyl]methylidene]-3-ethoxycyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 76578312
3-[4-(diethylamino)benzoyl]indolizine-1-carboxylic acid
CID 170530658
ethyl 3-(4-methoxybenzoyl)quinoline-2-carboxylate
CID 176908691
7-[4-(diethylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 22283915

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).