8-[(3R,4R)-3-[[1-hydroxy-2-(1-methylpiperidin-3-yl)ethyl]amino]-4-methylpyrrolidin-1-yl]quinoxaline-5-carbonitrile

C22H30N6O — CID 155297123

IUPAC8-[(3R,4R)-3-[[1-hydroxy-2-(1-methylpiperidin-3-yl)ethyl]amino]-4-methylpyrrolidin-1-yl]quinoxaline-5-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(O)CC1CCCN(C)C1
InChIInChI=1S/C22H30N6O/c1-15-12-28(19-6-5-17(11-23)21-22(19)25-8-7-24-21)14-18(15)26-20(29)10-16-4-3-9-27(2)13-16/h5-8,15-16,18,20,26,29H,3-4,9-10,12-14H2,1-2H3/t15-,16?,18+,20?/m1/s1
InChIKeyDRQLFCOJNQVYGH-LOPSVYGOSA-N
MW394.52 g/mol
LogP1.97
Rot. Bonds5

About 8-[(3R,4R)-3-[[1-hydroxy-2-(1-methylpiperidin-3-yl)ethyl]amino]-4-methylpyrrolidin-1-yl]quinoxaline-5-carbonitrile

8-[(3R,4R)-3-[[1-hydroxy-2-(1-methylpiperidin-3-yl)ethyl]amino]-4-methylpyrrolidin-1-yl]quinoxaline-5-carbonitrile (PubChem CID 155297123) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 8-[(3R,4R)-3-[[1-hydroxy-2-(1-methylpiperidin-3-yl)ethyl]amino]-4-methylpyrrolidin-1-yl]quinoxaline-5-carbonitrile.

Molecular Properties

Compound Name8-[(3R,4R)-3-[[1-hydroxy-2-(1-methylpiperidin-3-yl)ethyl]amino]-4-methylpyrrolidin-1-yl]quinoxaline-5-carbonitrile
PubChem CID155297123
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name8-[(3R,4R)-3-[[1-hydroxy-2-(1-methylpiperidin-3-yl)ethyl]amino]-4-methylpyrrolidin-1-yl]quinoxaline-5-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(O)CC1CCCN(C)C1
InChIInChI=1S/C22H30N6O/c1-15-12-28(19-6-5-17(11-23)21-22(19)25-8-7-24-21)14-18(15)26-20(29)10-16-4-3-9-27(2)13-16/h5-8,15-16,18,20,26,29H,3-4,9-10,12-14H2,1-2H3/t15-,16?,18+,20?/m1/s1
InChIKeyDRQLFCOJNQVYGH-LOPSVYGOSA-N
XLogP1.97
TPSA88.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(3R,4R)-3-[[1-hydroxy-2-(1-methylpiperidin-3-yl)ethyl]amino]-4-methylpyrrolidin-1-yl]quinoxaline-5-carbonitrile?
The IUPAC name of 8-[(3R,4R)-3-[[1-hydroxy-2-(1-methylpiperidin-3-yl)ethyl]amino]-4-methylpyrrolidin-1-yl]quinoxaline-5-carbonitrile (CID 155297123) is 8-[(3R,4R)-3-[[1-hydroxy-2-(1-methylpiperidin-3-yl)ethyl]amino]-4-methylpyrrolidin-1-yl]quinoxaline-5-carbonitrile.
What is the SMILES notation for 8-[(3R,4R)-3-[[1-hydroxy-2-(1-methylpiperidin-3-yl)ethyl]amino]-4-methylpyrrolidin-1-yl]quinoxaline-5-carbonitrile?
The canonical SMILES for 8-[(3R,4R)-3-[[1-hydroxy-2-(1-methylpiperidin-3-yl)ethyl]amino]-4-methylpyrrolidin-1-yl]quinoxaline-5-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(O)CC1CCCN(C)C1.
What is the InChIKey of 8-[(3R,4R)-3-[[1-hydroxy-2-(1-methylpiperidin-3-yl)ethyl]amino]-4-methylpyrrolidin-1-yl]quinoxaline-5-carbonitrile?
The InChIKey is DRQLFCOJNQVYGH-LOPSVYGOSA-N. The full InChI is InChI=1S/C22H30N6O/c1-15-12-28(19-6-5-17(11-23)21-22(19)25-8-7-24-21)14-18(15)26-20(29)10-16-4-3-9-27(2)13-16/h5-8,15-16,18,20,26,29H,3-4,9-10,12-14H2,1-2H3/t15-,16?,18+,20?/m1/s1.
What are the key properties of 8-[(3R,4R)-3-[[1-hydroxy-2-(1-methylpiperidin-3-yl)ethyl]amino]-4-methylpyrrolidin-1-yl]quinoxaline-5-carbonitrile?
8-[(3R,4R)-3-[[1-hydroxy-2-(1-methylpiperidin-3-yl)ethyl]amino]-4-methylpyrrolidin-1-yl]quinoxaline-5-carbonitrile has a molecular weight of 394.52 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R,4R)-3-[[1-hydroxy-2-(1-methylpiperidin-3-yl)ethyl]amino]-4-methylpyrrolidin-1-yl]quinoxaline-5-carbonitrile is sourced from PubChem (CID 155297123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).