[4-[3-[4-(aminomethyl)phenyl]-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]-pyrrolidin-1-ylmethanone

C28H33N5O2 — CID 164617643

IUPAC[4-[3-[4-(aminomethyl)phenyl]-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESNCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C28H33N5O2/c29-17-20-3-5-22(6-4-20)26-27(32-25(18-31-26)35-19-21-11-13-30-14-12-21)23-7-9-24(10-8-23)28(34)33-15-1-2-16-33/h3-10,18,21,30H,1-2,11-17,19,29H2
InChIKeyHTBMJFSKPXFKSF-UHFFFAOYSA-N
MW471.61 g/mol
LogP3.88
Rot. Bonds7

About [4-[3-[4-(aminomethyl)phenyl]-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]-pyrrolidin-1-ylmethanone

[4-[3-[4-(aminomethyl)phenyl]-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 164617643) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is [4-[3-[4-(aminomethyl)phenyl]-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[3-[4-(aminomethyl)phenyl]-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID164617643
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name[4-[3-[4-(aminomethyl)phenyl]-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESNCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C28H33N5O2/c29-17-20-3-5-22(6-4-20)26-27(32-25(18-31-26)35-19-21-11-13-30-14-12-21)23-7-9-24(10-8-23)28(34)33-15-1-2-16-33/h3-10,18,21,30H,1-2,11-17,19,29H2
InChIKeyHTBMJFSKPXFKSF-UHFFFAOYSA-N
XLogP3.88
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(aminomethyl)phenyl]-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[3-[4-(aminomethyl)phenyl]-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]-pyrrolidin-1-ylmethanone (CID 164617643) is [4-[3-[4-(aminomethyl)phenyl]-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[3-[4-(aminomethyl)phenyl]-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[3-[4-(aminomethyl)phenyl]-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]-pyrrolidin-1-ylmethanone is NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of [4-[3-[4-(aminomethyl)phenyl]-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is HTBMJFSKPXFKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c29-17-20-3-5-22(6-4-20)26-27(32-25(18-31-26)35-19-21-11-13-30-14-12-21)23-7-9-24(10-8-23)28(34)33-15-1-2-16-33/h3-10,18,21,30H,1-2,11-17,19,29H2.
What are the key properties of [4-[3-[4-(aminomethyl)phenyl]-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[3-[4-(aminomethyl)phenyl]-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 471.61 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(aminomethyl)phenyl]-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 164617643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).