5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-ethyl-2-quinolin-4-ylpyridine-3-carboxylic acid

C32H31N7O4S — CID 130363955

IUPAC5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-ethyl-2-quinolin-4-ylpyridine-3-carboxylic acid
SMILESCCc1c(CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)cnc(-c2ccnc3ccccc23)c1C(=O)O
InChIInChI=1S/C32H31N7O4S/c1-2-22-20(18-36-28(27(22)30(41)42)24-8-12-34-25-6-4-3-5-23(24)25)17-33-16-19-9-13-39(14-10-19)31-35-11-7-21(37-31)15-26-29(40)38-32(43)44-26/h3-8,11-12,15,18-19,33H,2,9-10,13-14,16-17H2,1H3,(H,41,42)(H,38,40,43)
InChIKeyJTGVSZXDHFJISD-UHFFFAOYSA-N
MW609.71 g/mol
LogP4.68
Rot. Bonds9

About 5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-ethyl-2-quinolin-4-ylpyridine-3-carboxylic acid

5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-ethyl-2-quinolin-4-ylpyridine-3-carboxylic acid (PubChem CID 130363955) has the molecular formula C32H31N7O4S and a molecular weight of 609.71 g/mol. Its IUPAC name is 5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-ethyl-2-quinolin-4-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-ethyl-2-quinolin-4-ylpyridine-3-carboxylic acid
PubChem CID130363955
Molecular FormulaC32H31N7O4S
Molecular Weight609.71 g/mol
Exact Mass609.22
IUPAC Name5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-ethyl-2-quinolin-4-ylpyridine-3-carboxylic acid
SMILESCCc1c(CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)cnc(-c2ccnc3ccccc23)c1C(=O)O
InChIInChI=1S/C32H31N7O4S/c1-2-22-20(18-36-28(27(22)30(41)42)24-8-12-34-25-6-4-3-5-23(24)25)17-33-16-19-9-13-39(14-10-19)31-35-11-7-21(37-31)15-26-29(40)38-32(43)44-26/h3-8,11-12,15,18-19,33H,2,9-10,13-14,16-17H2,1H3,(H,41,42)(H,38,40,43)
InChIKeyJTGVSZXDHFJISD-UHFFFAOYSA-N
XLogP4.68
TPSA150.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.71
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-ethyl-2-quinolin-4-ylpyridine-3-carboxylic acid?
The IUPAC name of 5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-ethyl-2-quinolin-4-ylpyridine-3-carboxylic acid (CID 130363955) is 5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-ethyl-2-quinolin-4-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-ethyl-2-quinolin-4-ylpyridine-3-carboxylic acid?
The canonical SMILES for 5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-ethyl-2-quinolin-4-ylpyridine-3-carboxylic acid is CCc1c(CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)cnc(-c2ccnc3ccccc23)c1C(=O)O.
What is the InChIKey of 5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-ethyl-2-quinolin-4-ylpyridine-3-carboxylic acid?
The InChIKey is JTGVSZXDHFJISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O4S/c1-2-22-20(18-36-28(27(22)30(41)42)24-8-12-34-25-6-4-3-5-23(24)25)17-33-16-19-9-13-39(14-10-19)31-35-11-7-21(37-31)15-26-29(40)38-32(43)44-26/h3-8,11-12,15,18-19,33H,2,9-10,13-14,16-17H2,1H3,(H,41,42)(H,38,40,43).
What are the key properties of 5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-ethyl-2-quinolin-4-ylpyridine-3-carboxylic acid?
5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-ethyl-2-quinolin-4-ylpyridine-3-carboxylic acid has a molecular weight of 609.71 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-ethyl-2-quinolin-4-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 130363955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).