(3R)-3-[(R)-[2-(4-cyanophenyl)ethylamino]-(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-5-carbonitrile

C23H23N7 — CID 177174650

IUPAC(3R)-3-[(R)-[2-(4-cyanophenyl)ethylamino]-(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-5-carbonitrile
SMILESCn1cc([C@@H](NCCc2ccc(C#N)cc2)[C@H]2CNc3cccc(C#N)c3N2)cn1
InChIInChI=1S/C23H23N7/c1-30-15-19(13-28-30)22(26-10-9-16-5-7-17(11-24)8-6-16)21-14-27-20-4-2-3-18(12-25)23(20)29-21/h2-8,13,15,21-22,26-27,29H,9-10,14H2,1H3/t21-,22-/m1/s1
InChIKeyPKWUZAUKAQFRCW-FGZHOGPDSA-N
MW397.49 g/mol
LogP2.94
Rot. Bonds6

About (3R)-3-[(R)-[2-(4-cyanophenyl)ethylamino]-(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-5-carbonitrile

(3R)-3-[(R)-[2-(4-cyanophenyl)ethylamino]-(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-5-carbonitrile (PubChem CID 177174650) has the molecular formula C23H23N7 and a molecular weight of 397.49 g/mol. Its IUPAC name is (3R)-3-[(R)-[2-(4-cyanophenyl)ethylamino]-(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-5-carbonitrile.

Molecular Properties

Compound Name(3R)-3-[(R)-[2-(4-cyanophenyl)ethylamino]-(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-5-carbonitrile
PubChem CID177174650
Molecular FormulaC23H23N7
Molecular Weight397.49 g/mol
Exact Mass397.20
IUPAC Name(3R)-3-[(R)-[2-(4-cyanophenyl)ethylamino]-(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-5-carbonitrile
SMILESCn1cc([C@@H](NCCc2ccc(C#N)cc2)[C@H]2CNc3cccc(C#N)c3N2)cn1
InChIInChI=1S/C23H23N7/c1-30-15-19(13-28-30)22(26-10-9-16-5-7-17(11-24)8-6-16)21-14-27-20-4-2-3-18(12-25)23(20)29-21/h2-8,13,15,21-22,26-27,29H,9-10,14H2,1H3/t21-,22-/m1/s1
InChIKeyPKWUZAUKAQFRCW-FGZHOGPDSA-N
XLogP2.94
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(R)-[2-(4-cyanophenyl)ethylamino]-(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-5-carbonitrile?
The IUPAC name of (3R)-3-[(R)-[2-(4-cyanophenyl)ethylamino]-(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-5-carbonitrile (CID 177174650) is (3R)-3-[(R)-[2-(4-cyanophenyl)ethylamino]-(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-5-carbonitrile.
What is the SMILES notation for (3R)-3-[(R)-[2-(4-cyanophenyl)ethylamino]-(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-5-carbonitrile?
The canonical SMILES for (3R)-3-[(R)-[2-(4-cyanophenyl)ethylamino]-(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-5-carbonitrile is Cn1cc([C@@H](NCCc2ccc(C#N)cc2)[C@H]2CNc3cccc(C#N)c3N2)cn1.
What is the InChIKey of (3R)-3-[(R)-[2-(4-cyanophenyl)ethylamino]-(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-5-carbonitrile?
The InChIKey is PKWUZAUKAQFRCW-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H23N7/c1-30-15-19(13-28-30)22(26-10-9-16-5-7-17(11-24)8-6-16)21-14-27-20-4-2-3-18(12-25)23(20)29-21/h2-8,13,15,21-22,26-27,29H,9-10,14H2,1H3/t21-,22-/m1/s1.
What are the key properties of (3R)-3-[(R)-[2-(4-cyanophenyl)ethylamino]-(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-5-carbonitrile?
(3R)-3-[(R)-[2-(4-cyanophenyl)ethylamino]-(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-5-carbonitrile has a molecular weight of 397.49 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(R)-[2-(4-cyanophenyl)ethylamino]-(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-5-carbonitrile is sourced from PubChem (CID 177174650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).