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

C27H32N6O3 — CID 53482136

IUPAC1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol
SMILESCOc1cc(OC)cc(N(CCCN2CCC(O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C27H32N6O3/c1-31-17-19(15-29-31)27-16-28-25-6-5-20(13-26(25)30-27)33(9-4-8-32-10-7-22(34)18-32)21-11-23(35-2)14-24(12-21)36-3/h5-6,11-17,22,34H,4,7-10,18H2,1-3H3
InChIKeyWXAXVITWIABKBN-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.64
Rot. Bonds9

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

1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol (PubChem CID 53482136) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol
PubChem CID53482136
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol
SMILESCOc1cc(OC)cc(N(CCCN2CCC(O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C27H32N6O3/c1-31-17-19(15-29-31)27-16-28-25-6-5-20(13-26(25)30-27)33(9-4-8-32-10-7-22(34)18-32)21-11-23(35-2)14-24(12-21)36-3/h5-6,11-17,22,34H,4,7-10,18H2,1-3H3
InChIKeyWXAXVITWIABKBN-UHFFFAOYSA-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 1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol?
The IUPAC name of 1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol (CID 53482136) is 1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol is COc1cc(OC)cc(N(CCCN2CCC(O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of 1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol?
The InChIKey is WXAXVITWIABKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-31-17-19(15-29-31)27-16-28-25-6-5-20(13-26(25)30-27)33(9-4-8-32-10-7-22(34)18-32)21-11-23(35-2)14-24(12-21)36-3/h5-6,11-17,22,34H,4,7-10,18H2,1-3H3.
What are the key properties of 1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol?
1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol 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 1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol is sourced from PubChem (CID 53482136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).