[(2S)-1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-2-yl]methanol

C28H34N6O3 — CID 89447310

IUPAC[(2S)-1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(OC)cc(N(CCCN2CCC[C@H]2CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C28H34N6O3/c1-32-18-20(16-30-32)28-17-29-26-8-7-21(14-27(26)31-28)34(11-5-10-33-9-4-6-22(33)19-35)23-12-24(36-2)15-25(13-23)37-3/h7-8,12-18,22,35H,4-6,9-11,19H2,1-3H3/t22-/m0/s1
InChIKeyLKMLECIRYJPQOC-QFIPXVFZSA-N
MW502.62 g/mol
LogP4.03
Rot. Bonds10

About [(2S)-1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-2-yl]methanol

[(2S)-1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-2-yl]methanol (PubChem CID 89447310) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is [(2S)-1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-2-yl]methanol
PubChem CID89447310
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name[(2S)-1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(OC)cc(N(CCCN2CCC[C@H]2CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C28H34N6O3/c1-32-18-20(16-30-32)28-17-29-26-8-7-21(14-27(26)31-28)34(11-5-10-33-9-4-6-22(33)19-35)23-12-24(36-2)15-25(13-23)37-3/h7-8,12-18,22,35H,4-6,9-11,19H2,1-3H3/t22-/m0/s1
InChIKeyLKMLECIRYJPQOC-QFIPXVFZSA-N
XLogP4.03
TPSA88.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-2-yl]methanol (CID 89447310) is [(2S)-1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-2-yl]methanol is COc1cc(OC)cc(N(CCCN2CCC[C@H]2CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of [(2S)-1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-2-yl]methanol?
The InChIKey is LKMLECIRYJPQOC-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-32-18-20(16-30-32)28-17-29-26-8-7-21(14-27(26)31-28)34(11-5-10-33-9-4-6-22(33)19-35)23-12-24(36-2)15-25(13-23)37-3/h7-8,12-18,22,35H,4-6,9-11,19H2,1-3H3/t22-/m0/s1.
What are the key properties of [(2S)-1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-2-yl]methanol has a molecular weight of 502.62 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 89447310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).