ethane;methyl 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carboxylate

C31H45ClN4O2 — CID 145396591

IUPACethane;methyl 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carboxylate
SMILESCC.CC.COC(=O)c1c(NCc2ccc(Cl)cc2)nc2ccccc2c1N1CCC(NC(C)(C)C)CC1
InChIInChI=1S/C27H33ClN4O2.2C2H6/c1-27(2,3)31-20-13-15-32(16-14-20)24-21-7-5-6-8-22(21)30-25(23(24)26(33)34-4)29-17-18-9-11-19(28)12-10-18;2*1-2/h5-12,20,31H,13-17H2,1-4H3,(H,29,30);2*1-2H3
InChIKeyTZRJRBCGZZTTSE-UHFFFAOYSA-N
MW541.18 g/mol
LogP7.70
Rot. Bonds6

About ethane;methyl 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carboxylate

ethane;methyl 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carboxylate (PubChem CID 145396591) has the molecular formula C31H45ClN4O2 and a molecular weight of 541.18 g/mol. Its IUPAC name is ethane;methyl 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carboxylate
PubChem CID145396591
Molecular FormulaC31H45ClN4O2
Molecular Weight541.18 g/mol
Exact Mass540.32
IUPAC Nameethane;methyl 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carboxylate
SMILESCC.CC.COC(=O)c1c(NCc2ccc(Cl)cc2)nc2ccccc2c1N1CCC(NC(C)(C)C)CC1
InChIInChI=1S/C27H33ClN4O2.2C2H6/c1-27(2,3)31-20-13-15-32(16-14-20)24-21-7-5-6-8-22(21)30-25(23(24)26(33)34-4)29-17-18-9-11-19(28)12-10-18;2*1-2/h5-12,20,31H,13-17H2,1-4H3,(H,29,30);2*1-2H3
InChIKeyTZRJRBCGZZTTSE-UHFFFAOYSA-N
XLogP7.70
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.18
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-Chloranyl-4-Phenyl-2-Piperidin-1-Yl-Quinoline-3-Carboxylic Acid
CID 71556223
4-Methyl-2-(4-methyl-piperazin-1-yl)-quinoline-3-carboxylic acid phenyl ester
CID 11358905
Methyl 5-(3-chlorophenylamino)benzo[c][2,6]naphthyridine-7-carboxylate
CID 57395611
Methyl 4-{[2-(2-chlorophenyl)-4-quinazolinyl]amino}benzoate
CID 1562523
2-(Benzyl-ethyl-amino)-4-phenyl-quinoline-3-carboxylic acid ethyl ester
CID 15669491
2-(4-Methyl-piperazin-1-yl)-4-phenyl-quinoline-3-carboxylic acid butyl ester
CID 44287002
2-(4-Methyl-piperazin-1-yl)-4-phenyl-quinoline-3-carboxylic acid ethyl ester
CID 44287003
Ethyl 2-[2-[(7-chloro-4-quinolyl)amino]ethylamino]-4-methyl-6-phenyl-pyrimidine-5-carboxylate
CID 60145026
Ethyl 2-[3-[(7-chloro-4-quinolyl)amino]propylamino]-4-methyl-6-phenyl-pyrimidine-5-carboxylate
CID 60145027
Ethyl 2-[4-[(7-chloro-4-quinolyl)amino]butylamino]-4-methyl-6-phenyl-pyrimidine-5-carboxylate
CID 60145028
Ethyl 2-[7-[(7-chloro-4-quinolyl)amino]heptylamino]-4-methyl-6-phenyl-pyrimidine-5-carboxylate
CID 60145029
Ethyl 2-[8-[(7-chloro-4-quinolyl)amino]octylamino]-4-methyl-6-phenyl-pyrimidine-5-carboxylate
CID 60145030

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carboxylate?
The IUPAC name of ethane;methyl 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carboxylate (CID 145396591) is ethane;methyl 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carboxylate.
What is the SMILES notation for ethane;methyl 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carboxylate?
The canonical SMILES for ethane;methyl 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carboxylate is CC.CC.COC(=O)c1c(NCc2ccc(Cl)cc2)nc2ccccc2c1N1CCC(NC(C)(C)C)CC1.
What is the InChIKey of ethane;methyl 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carboxylate?
The InChIKey is TZRJRBCGZZTTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O2.2C2H6/c1-27(2,3)31-20-13-15-32(16-14-20)24-21-7-5-6-8-22(21)30-25(23(24)26(33)34-4)29-17-18-9-11-19(28)12-10-18;2*1-2/h5-12,20,31H,13-17H2,1-4H3,(H,29,30);2*1-2H3.
What are the key properties of ethane;methyl 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carboxylate?
ethane;methyl 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carboxylate has a molecular weight of 541.18 g/mol, XLogP of 7.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carboxylate is sourced from PubChem (CID 145396591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).