1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-naphthalen-1-ylpropan-1-one

C27H33N3O2 — CID 142816330

IUPAC1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-naphthalen-1-ylpropan-1-one
SMILESCC(C)(C)Oc1nccnc1CN1CCC(C(=O)CCc2cccc3ccccc23)CC1
InChIInChI=1S/C27H33N3O2/c1-27(2,3)32-26-24(28-15-16-29-26)19-30-17-13-22(14-18-30)25(31)12-11-21-9-6-8-20-7-4-5-10-23(20)21/h4-10,15-16,22H,11-14,17-19H2,1-3H3
InChIKeyHCVKIOZACYQJCP-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.22
Rot. Bonds7

About 1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-naphthalen-1-ylpropan-1-one

1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-naphthalen-1-ylpropan-1-one (PubChem CID 142816330) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-naphthalen-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-naphthalen-1-ylpropan-1-one
PubChem CID142816330
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-naphthalen-1-ylpropan-1-one
SMILESCC(C)(C)Oc1nccnc1CN1CCC(C(=O)CCc2cccc3ccccc23)CC1
InChIInChI=1S/C27H33N3O2/c1-27(2,3)32-26-24(28-15-16-29-26)19-30-17-13-22(14-18-30)25(31)12-11-21-9-6-8-20-7-4-5-10-23(20)21/h4-10,15-16,22H,11-14,17-19H2,1-3H3
InChIKeyHCVKIOZACYQJCP-UHFFFAOYSA-N
XLogP5.22
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-naphthalen-1-ylpropan-1-one?
The IUPAC name of 1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-naphthalen-1-ylpropan-1-one (CID 142816330) is 1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-naphthalen-1-ylpropan-1-one.
What is the SMILES notation for 1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-naphthalen-1-ylpropan-1-one?
The canonical SMILES for 1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-naphthalen-1-ylpropan-1-one is CC(C)(C)Oc1nccnc1CN1CCC(C(=O)CCc2cccc3ccccc23)CC1.
What is the InChIKey of 1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-naphthalen-1-ylpropan-1-one?
The InChIKey is HCVKIOZACYQJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-27(2,3)32-26-24(28-15-16-29-26)19-30-17-13-22(14-18-30)25(31)12-11-21-9-6-8-20-7-4-5-10-23(20)21/h4-10,15-16,22H,11-14,17-19H2,1-3H3.
What are the key properties of 1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-naphthalen-1-ylpropan-1-one?
1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-naphthalen-1-ylpropan-1-one has a molecular weight of 431.58 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-naphthalen-1-ylpropan-1-one is sourced from PubChem (CID 142816330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).