[(2S)-1-(2-chloroquinolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

C52H59ClN10O6 — CID 167588065

About [(2S)-1-(2-chloroquinolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

[(2S)-1-(2-chloroquinolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (PubChem CID 167588065) has the molecular formula C52H59ClN10O6 and a molecular weight of 955.56 g/mol. Its IUPAC name is [(2S)-1-(2-chloroquinolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

Molecular Properties

• Compound Name: [(2S)-1-(2-chloroquinolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• PubChem CID: 167588065
• Molecular Formula: C52H59ClN10O6
• Molecular Weight: 955.56 g/mol
• Exact Mass: 954.43
• IUPAC Name: [(2S)-1-(2-chloroquinolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• SMILES: COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3cc(N4CCC[C@H]4CO)c4ccccc4n3)c2)cc(C)c1C.OC[C@@H]1CCCN1c1cc(Cl)nc2ccccc12
• InChI: InChI=1S/C26H29N5O2.C14H15ClN2O.C12H15N3O3/c1-17-11-20(12-24(33-3)18(17)2)30-14-26(27-16-30)29-25-13-23(31-10-6-7-19(31)15-32)21-8-4-5-9-22(21)28-25;15-14-8-13(17-7-3-4-10(17)9-18)11-5-1-2-6-12(11)16-14;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3/h4-5,8-9,11-14,16,19,32H,6-7,10,15H2,1-3H3,(H,28,29);1-2,5-6,8,10,18H,3-4,7,9H2;4-7H,13H2,1-3H3/t19-;10-;/m00./s1
• InChIKey: IBCMZNPUPUZWOK-KQOJMIRYSA-N
• XLogP: 9.08
• TPSA: 183.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.56
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloroquinolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The IUPAC name of [(2S)-1-(2-chloroquinolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (CID 167588065) is [(2S)-1-(2-chloroquinolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

What is the SMILES notation for [(2S)-1-(2-chloroquinolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The canonical SMILES for [(2S)-1-(2-chloroquinolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3cc(N4CCC[C@H]4CO)c4ccccc4n3)c2)cc(C)c1C.OC[C@@H]1CCCN1c1cc(Cl)nc2ccccc12.

What is the InChIKey of [(2S)-1-(2-chloroquinolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The InChIKey is IBCMZNPUPUZWOK-KQOJMIRYSA-N. The full InChI is InChI=1S/C26H29N5O2.C14H15ClN2O.C12H15N3O3/c1-17-11-20(12-24(33-3)18(17)2)30-14-26(27-16-30)29-25-13-23(31-10-6-7-19(31)15-32)21-8-4-5-9-22(21)28-25;15-14-8-13(17-7-3-4-10(17)9-18)11-5-1-2-6-12(11)16-14;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3/h4-5,8-9,11-14,16,19,32H,6-7,10,15H2,1-3H3,(H,28,29);1-2,5-6,8,10,18H,3-4,7,9H2;4-7H,13H2,1-3H3/t19-;10-;/m00./s1.

What are the key properties of [(2S)-1-(2-chloroquinolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

[(2S)-1-(2-chloroquinolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine has a molecular weight of 955.56 g/mol, XLogP of 9.08, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2-chloroquinolin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is sourced from PubChem (CID 167588065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).