(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C25H25N5O3S — CID 58312750

IUPAC(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESCOc1cccc2ccc(CN[C@@H]3CCCN(c4nccc(/C=C5\SC(=O)CC5=O)n4)C3)nc12
InChIInChI=1S/C25H25N5O3S/c1-33-21-6-2-4-16-7-8-18(28-24(16)21)14-27-19-5-3-11-30(15-19)25-26-10-9-17(29-25)12-22-20(31)13-23(32)34-22/h2,4,6-10,12,19,27H,3,5,11,13-15H2,1H3/b22-12-/t19-/m1/s1
InChIKeyMYJFWEOXFKJQII-JJUBJSHISA-N
MW475.57 g/mol
LogP3.37
Rot. Bonds6

About (5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 58312750) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is (5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
PubChem CID58312750
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESCOc1cccc2ccc(CN[C@@H]3CCCN(c4nccc(/C=C5\SC(=O)CC5=O)n4)C3)nc12
InChIInChI=1S/C25H25N5O3S/c1-33-21-6-2-4-16-7-8-18(28-24(16)21)14-27-19-5-3-11-30(15-19)25-26-10-9-17(29-25)12-22-20(31)13-23(32)34-22/h2,4,6-10,12,19,27H,3,5,11,13-15H2,1H3/b22-12-/t19-/m1/s1
InChIKeyMYJFWEOXFKJQII-JJUBJSHISA-N
XLogP3.37
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

N-[(1R)-1-[4-[(8-methoxy-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 71583380
2-amino-8-methoxy-N-[[6-(pyridin-3-ylmethyl)-2-pyridinyl]methyl]quinazoline-4-carboxamide
CID 122485358
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(quinolin-8-yloxymethyl)phenyl]acetamide
CID 134433614
4-(2-pyridinyl)-N-[2-(8-quinolinyloxy)ethyl]-2-pyrimidinamine
CID 74239449
4-N-benzyl-8-methoxy-2-N-pyridin-2-ylquinazoline-2,4-diamine
CID 89946488
US10138212, Example 10
CID 122444910
8-Methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinoline
CID 28390973
8-Methoxy-2-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]methyl}quinoline
CID 28394542
N-(2-imidazol-1-ylethyl)-4-methoxyacridin-9-amine
CID 45482971
N~4~-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
CID 56740987
8-Methoxy-4-[4-(3-methylpyrazin-2-yl)piperazin-1-yl]quinoline
CID 132361970
5-fluoro-4-morpholin-4-yl-N-[2-(quinolin-8-yloxy)ethyl]pyrimidin-2-amine
CID 134702076

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 58312750) is (5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is COc1cccc2ccc(CN[C@@H]3CCCN(c4nccc(/C=C5\SC(=O)CC5=O)n4)C3)nc12.
What is the InChIKey of (5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The InChIKey is MYJFWEOXFKJQII-JJUBJSHISA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-33-21-6-2-4-16-7-8-18(28-24(16)21)14-27-19-5-3-11-30(15-19)25-26-10-9-17(29-25)12-22-20(31)13-23(32)34-22/h2,4,6-10,12,19,27H,3,5,11,13-15H2,1H3/b22-12-/t19-/m1/s1.
What are the key properties of (5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
(5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 475.57 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[(3R)-3-[(8-methoxyquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 58312750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).