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

C27H32N6O3 — CID 89447251

IUPAC[(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(OC)cc(N(CCN2CCC[C@H]2CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C27H32N6O3/c1-31-17-19(15-29-31)27-16-28-25-7-6-20(13-26(25)30-27)33(10-9-32-8-4-5-21(32)18-34)22-11-23(35-2)14-24(12-22)36-3/h6-7,11-17,21,34H,4-5,8-10,18H2,1-3H3/t21-/m0/s1
InChIKeyMJBNLVZGJYYOOP-NRFANRHFSA-N
MW488.59 g/mol
LogP3.64
Rot. Bonds9

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

[(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol (PubChem CID 89447251) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is [(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol
PubChem CID89447251
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name[(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(OC)cc(N(CCN2CCC[C@H]2CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C27H32N6O3/c1-31-17-19(15-29-31)27-16-28-25-7-6-20(13-26(25)30-27)33(10-9-32-8-4-5-21(32)18-34)22-11-23(35-2)14-24(12-22)36-3/h6-7,11-17,21,34H,4-5,8-10,18H2,1-3H3/t21-/m0/s1
InChIKeyMJBNLVZGJYYOOP-NRFANRHFSA-N
XLogP3.64
TPSA88.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol (CID 89447251) is [(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol is COc1cc(OC)cc(N(CCN2CCC[C@H]2CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of [(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol?
The InChIKey is MJBNLVZGJYYOOP-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-31-17-19(15-29-31)27-16-28-25-7-6-20(13-26(25)30-27)33(10-9-32-8-4-5-21(32)18-34)22-11-23(35-2)14-24(12-22)36-3/h6-7,11-17,21,34H,4-5,8-10,18H2,1-3H3/t21-/m0/s1.
What are the key properties of [(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol has a molecular weight of 488.59 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 89447251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).