methyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline-2-carboxylate;trihydrochloride

C23H32Cl3N5O3S — CID 67508184

IUPACmethyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline-2-carboxylate;trihydrochloride
SMILESCOC(=O)c1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c2ccccc2n1.Cl.Cl.Cl
InChIInChI=1S/C23H29N5O3S.3ClH/c1-31-23(30)20-13-21(17-4-2-3-5-18(17)25-20)27-8-6-26(7-9-27)16-12-19(24-14-16)22(29)28-10-11-32-15-28;;;/h2-5,13,16,19,24H,6-12,14-15H2,1H3;3*1H/t16-,19-;;;/m0.../s1
InChIKeyYJLPNZSJDIYNJN-COASQJPKSA-N
MW564.97 g/mol
LogP2.67
Rot. Bonds4

About methyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline-2-carboxylate;trihydrochloride

methyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline-2-carboxylate;trihydrochloride (PubChem CID 67508184) has the molecular formula C23H32Cl3N5O3S and a molecular weight of 564.97 g/mol. Its IUPAC name is methyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline-2-carboxylate;trihydrochloride.

Molecular Properties

Compound Namemethyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline-2-carboxylate;trihydrochloride
PubChem CID67508184
Molecular FormulaC23H32Cl3N5O3S
Molecular Weight564.97 g/mol
Exact Mass563.13
IUPAC Namemethyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline-2-carboxylate;trihydrochloride
SMILESCOC(=O)c1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c2ccccc2n1.Cl.Cl.Cl
InChIInChI=1S/C23H29N5O3S.3ClH/c1-31-23(30)20-13-21(17-4-2-3-5-18(17)25-20)27-8-6-26(7-9-27)16-12-19(24-14-16)22(29)28-10-11-32-15-28;;;/h2-5,13,16,19,24H,6-12,14-15H2,1H3;3*1H/t16-,19-;;;/m0.../s1
InChIKeyYJLPNZSJDIYNJN-COASQJPKSA-N
XLogP2.67
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.97
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline-2-carboxylate;trihydrochloride?
The IUPAC name of methyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline-2-carboxylate;trihydrochloride (CID 67508184) is methyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline-2-carboxylate;trihydrochloride.
What is the SMILES notation for methyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline-2-carboxylate;trihydrochloride?
The canonical SMILES for methyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline-2-carboxylate;trihydrochloride is COC(=O)c1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c2ccccc2n1.Cl.Cl.Cl.
What is the InChIKey of methyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline-2-carboxylate;trihydrochloride?
The InChIKey is YJLPNZSJDIYNJN-COASQJPKSA-N. The full InChI is InChI=1S/C23H29N5O3S.3ClH/c1-31-23(30)20-13-21(17-4-2-3-5-18(17)25-20)27-8-6-26(7-9-27)16-12-19(24-14-16)22(29)28-10-11-32-15-28;;;/h2-5,13,16,19,24H,6-12,14-15H2,1H3;3*1H/t16-,19-;;;/m0.../s1.
What are the key properties of methyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline-2-carboxylate;trihydrochloride?
methyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline-2-carboxylate;trihydrochloride has a molecular weight of 564.97 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline-2-carboxylate;trihydrochloride is sourced from PubChem (CID 67508184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).