3-pyrrolidin-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoxalin-2-amine

C22H23N7 — CID 97088600

IUPAC3-pyrrolidin-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoxalin-2-amine
SMILESC[C@@H](Nc1nc2ccccc2nc1N1CCCC1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C22H23N7/c1-16(17-8-10-18(11-9-17)29-15-23-14-24-29)25-21-22(28-12-4-5-13-28)27-20-7-3-2-6-19(20)26-21/h2-3,6-11,14-16H,4-5,12-13H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyQTVWKACYTUEDQK-MRXNPFEDSA-N
MW385.48 g/mol
LogP3.98
Rot. Bonds5

About 3-pyrrolidin-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoxalin-2-amine

3-pyrrolidin-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoxalin-2-amine (PubChem CID 97088600) has the molecular formula C22H23N7 and a molecular weight of 385.48 g/mol. Its IUPAC name is 3-pyrrolidin-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoxalin-2-amine.

Molecular Properties

Compound Name3-pyrrolidin-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoxalin-2-amine
PubChem CID97088600
Molecular FormulaC22H23N7
Molecular Weight385.48 g/mol
Exact Mass385.20
IUPAC Name3-pyrrolidin-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoxalin-2-amine
SMILESC[C@@H](Nc1nc2ccccc2nc1N1CCCC1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C22H23N7/c1-16(17-8-10-18(11-9-17)29-15-23-14-24-29)25-21-22(28-12-4-5-13-28)27-20-7-3-2-6-19(20)26-21/h2-3,6-11,14-16H,4-5,12-13H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyQTVWKACYTUEDQK-MRXNPFEDSA-N
XLogP3.98
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-fluoro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine
CID 97129414
4-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 95896551
N-[(1S)-1-phenylethyl]-5-pyrrolidin-1-yl-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
CID 671936
3,6-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 97188113
N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9116594
(2S)-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]propan-2-ol
CID 99582304
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclohexanecarboxamide
CID 17427032
(3-piperidin-1-ylquinoxalin-2-yl)hydrazine
CID 51345740
1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole
CID 59380837
5-cyclobutyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3,4-oxadiazol-2-amine
CID 97188157
5-chloro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridin-2-amine
CID 97088604
5-chloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridin-2-amine
CID 97088603

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoxalin-2-amine?
The IUPAC name of 3-pyrrolidin-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoxalin-2-amine (CID 97088600) is 3-pyrrolidin-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoxalin-2-amine.
What is the SMILES notation for 3-pyrrolidin-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoxalin-2-amine?
The canonical SMILES for 3-pyrrolidin-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoxalin-2-amine is C[C@@H](Nc1nc2ccccc2nc1N1CCCC1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 3-pyrrolidin-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoxalin-2-amine?
The InChIKey is QTVWKACYTUEDQK-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N7/c1-16(17-8-10-18(11-9-17)29-15-23-14-24-29)25-21-22(28-12-4-5-13-28)27-20-7-3-2-6-19(20)26-21/h2-3,6-11,14-16H,4-5,12-13H2,1H3,(H,25,26)/t16-/m1/s1.
What are the key properties of 3-pyrrolidin-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoxalin-2-amine?
3-pyrrolidin-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoxalin-2-amine has a molecular weight of 385.48 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoxalin-2-amine is sourced from PubChem (CID 97088600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).