N-(5,6-dimethylpyrazin-2-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide

C21H27N5O2 — CID 126600670

IUPACN-(5,6-dimethylpyrazin-2-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2cc(N3CCC[C@H]3C)nc3c2CCOCC3)nc1C
InChIInChI=1S/C21H27N5O2/c1-13-5-4-8-26(13)20-11-17(16-6-9-28-10-7-18(16)24-20)21(27)25-19-12-22-14(2)15(3)23-19/h11-13H,4-10H2,1-3H3,(H,23,25,27)/t13-/m1/s1
InChIKeyVUYIHZARJLCYHZ-CYBMUJFWSA-N
MW381.48 g/mol
LogP2.84
Rot. Bonds3

About N-(5,6-dimethylpyrazin-2-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide

N-(5,6-dimethylpyrazin-2-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide (PubChem CID 126600670) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-(5,6-dimethylpyrazin-2-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(5,6-dimethylpyrazin-2-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
PubChem CID126600670
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-(5,6-dimethylpyrazin-2-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2cc(N3CCC[C@H]3C)nc3c2CCOCC3)nc1C
InChIInChI=1S/C21H27N5O2/c1-13-5-4-8-26(13)20-11-17(16-6-9-28-10-7-18(16)24-20)21(27)25-19-12-22-14(2)15(3)23-19/h11-13H,4-10H2,1-3H3,(H,23,25,27)/t13-/m1/s1
InChIKeyVUYIHZARJLCYHZ-CYBMUJFWSA-N
XLogP2.84
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethylpyrazin-2-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The IUPAC name of N-(5,6-dimethylpyrazin-2-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide (CID 126600670) is N-(5,6-dimethylpyrazin-2-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide.
What is the SMILES notation for N-(5,6-dimethylpyrazin-2-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The canonical SMILES for N-(5,6-dimethylpyrazin-2-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide is Cc1ncc(NC(=O)c2cc(N3CCC[C@H]3C)nc3c2CCOCC3)nc1C.
What is the InChIKey of N-(5,6-dimethylpyrazin-2-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The InChIKey is VUYIHZARJLCYHZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-13-5-4-8-26(13)20-11-17(16-6-9-28-10-7-18(16)24-20)21(27)25-19-12-22-14(2)15(3)23-19/h11-13H,4-10H2,1-3H3,(H,23,25,27)/t13-/m1/s1.
What are the key properties of N-(5,6-dimethylpyrazin-2-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
N-(5,6-dimethylpyrazin-2-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethylpyrazin-2-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide is sourced from PubChem (CID 126600670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).