(4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone

C26H33N5O2 — CID 124967659

IUPAC(4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCN1CCC(Cc2ccccc2)(C(=O)N2CCOC[C@@H](Cc3cn4ccnc4cn3)C2)CC1
InChIInChI=1S/C26H33N5O2/c1-29-10-7-26(8-11-29,16-21-5-3-2-4-6-21)25(32)31-13-14-33-20-22(18-31)15-23-19-30-12-9-27-24(30)17-28-23/h2-6,9,12,17,19,22H,7-8,10-11,13-16,18,20H2,1H3/t22-/m0/s1
InChIKeyIUSFXKYKIAQUPF-QFIPXVFZSA-N
MW447.58 g/mol
LogP2.70
Rot. Bonds5

About (4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone

(4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 124967659) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is (4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID124967659
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name(4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCN1CCC(Cc2ccccc2)(C(=O)N2CCOC[C@@H](Cc3cn4ccnc4cn3)C2)CC1
InChIInChI=1S/C26H33N5O2/c1-29-10-7-26(8-11-29,16-21-5-3-2-4-6-21)25(32)31-13-14-33-20-22(18-31)15-23-19-30-12-9-27-24(30)17-28-23/h2-6,9,12,17,19,22H,7-8,10-11,13-16,18,20H2,1H3/t22-/m0/s1
InChIKeyIUSFXKYKIAQUPF-QFIPXVFZSA-N
XLogP2.70
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2-fluorophenyl)cyclopentyl]-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124960652
(4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129459072
1-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-2-(oxan-4-yl)ethanone
CID 125016766
[6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 110111511
[(6R)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-pyridazin-4-ylmethanone
CID 125023457
[6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1H-pyrazol-5-yl)methanone
CID 110111370
[(6R)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-3-pyridinyl)methanone
CID 125025016
[6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-pyrimidin-5-ylmethanone
CID 110111617
1-[(6R)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrrolidin-1-ylethanone
CID 124971721
[3-[(4-fluorophenyl)methoxy]phenyl]-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129454262
[(6R)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone
CID 124959642
(1-benzyl-4-methylpiperidin-4-yl)-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110151422

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 124967659) is (4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone is CN1CCC(Cc2ccccc2)(C(=O)N2CCOC[C@@H](Cc3cn4ccnc4cn3)C2)CC1.
What is the InChIKey of (4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is IUSFXKYKIAQUPF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-29-10-7-26(8-11-29,16-21-5-3-2-4-6-21)25(32)31-13-14-33-20-22(18-31)15-23-19-30-12-9-27-24(30)17-28-23/h2-6,9,12,17,19,22H,7-8,10-11,13-16,18,20H2,1H3/t22-/m0/s1.
What are the key properties of (4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 447.58 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1-methylpiperidin-4-yl)-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 124967659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).