(2R)-1-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-3-methoxypropan-2-ol

C26H32N6O4 — CID 89447571

IUPAC(2R)-1-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-3-methoxypropan-2-ol
SMILESCOC[C@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(CCCN)c3)nc2c1
InChIInChI=1S/C26H32N6O4/c1-34-17-21(33)16-32(20-9-22(35-2)12-23(10-20)36-3)19-5-6-24-25(11-19)30-26(14-28-24)18-13-29-31(15-18)8-4-7-27/h5-6,9-15,21,33H,4,7-8,16-17,27H2,1-3H3/t21-/m1/s1
InChIKeyOQWGMALEKOUCHV-OAQYLSRUSA-N
MW492.58 g/mol
LogP3.00
Rot. Bonds12

About (2R)-1-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-3-methoxypropan-2-ol

(2R)-1-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-3-methoxypropan-2-ol (PubChem CID 89447571) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is (2R)-1-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-3-methoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-3-methoxypropan-2-ol
PubChem CID89447571
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Name(2R)-1-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-3-methoxypropan-2-ol
SMILESCOC[C@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(CCCN)c3)nc2c1
InChIInChI=1S/C26H32N6O4/c1-34-17-21(33)16-32(20-9-22(35-2)12-23(10-20)36-3)19-5-6-24-25(11-19)30-26(14-28-24)18-13-29-31(15-18)8-4-7-27/h5-6,9-15,21,33H,4,7-8,16-17,27H2,1-3H3/t21-/m1/s1
InChIKeyOQWGMALEKOUCHV-OAQYLSRUSA-N
XLogP3.00
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-3-methoxypropan-2-ol?
The IUPAC name of (2R)-1-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-3-methoxypropan-2-ol (CID 89447571) is (2R)-1-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-3-methoxypropan-2-ol.
What is the SMILES notation for (2R)-1-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-3-methoxypropan-2-ol?
The canonical SMILES for (2R)-1-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-3-methoxypropan-2-ol is COC[C@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(CCCN)c3)nc2c1.
What is the InChIKey of (2R)-1-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-3-methoxypropan-2-ol?
The InChIKey is OQWGMALEKOUCHV-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-34-17-21(33)16-32(20-9-22(35-2)12-23(10-20)36-3)19-5-6-24-25(11-19)30-26(14-28-24)18-13-29-31(15-18)8-4-7-27/h5-6,9-15,21,33H,4,7-8,16-17,27H2,1-3H3/t21-/m1/s1.
What are the key properties of (2R)-1-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-3-methoxypropan-2-ol?
(2R)-1-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-3-methoxypropan-2-ol has a molecular weight of 492.58 g/mol, XLogP of 3.00, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-3-methoxypropan-2-ol is sourced from PubChem (CID 89447571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).