[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol

C26H29N5O4 — CID 142498631

IUPAC[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3cc(N4CCC[C@H]4CO)c4ccccc4n3)c2)cc(OC)c1OC
InChIInChI=1S/C26H29N5O4/c1-33-22-11-18(12-23(34-2)26(22)35-3)30-14-25(27-16-30)29-24-13-21(31-10-6-7-17(31)15-32)19-8-4-5-9-20(19)28-24/h4-5,8-9,11-14,16-17,32H,6-7,10,15H2,1-3H3,(H,28,29)/t17-/m0/s1
InChIKeyWDGMOKUSFHMEMV-KRWDZBQOSA-N
MW475.55 g/mol
LogP4.15
Rot. Bonds8

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

[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498631) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID142498631
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3cc(N4CCC[C@H]4CO)c4ccccc4n3)c2)cc(OC)c1OC
InChIInChI=1S/C26H29N5O4/c1-33-22-11-18(12-23(34-2)26(22)35-3)30-14-25(27-16-30)29-24-13-21(31-10-6-7-17(31)15-32)19-8-4-5-9-20(19)28-24/h4-5,8-9,11-14,16-17,32H,6-7,10,15H2,1-3H3,(H,28,29)/t17-/m0/s1
InChIKeyWDGMOKUSFHMEMV-KRWDZBQOSA-N
XLogP4.15
TPSA93.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol (CID 142498631) is [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3cc(N4CCC[C@H]4CO)c4ccccc4n3)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is WDGMOKUSFHMEMV-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-33-22-11-18(12-23(34-2)26(22)35-3)30-14-25(27-16-30)29-24-13-21(31-10-6-7-17(31)15-32)19-8-4-5-9-20(19)28-24/h4-5,8-9,11-14,16-17,32H,6-7,10,15H2,1-3H3,(H,28,29)/t17-/m0/s1.
What are the key properties of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 475.55 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinolin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).