N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

C24H29N5O3 — CID 121109983

IUPACN-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
SMILESCOc1ccc(C2(C(=O)NCC3CCN(c4nccnc4C#N)CC3)CCOCC2)cc1
InChIInChI=1S/C24H29N5O3/c1-31-20-4-2-19(3-5-20)24(8-14-32-15-9-24)23(30)28-17-18-6-12-29(13-7-18)22-21(16-25)26-10-11-27-22/h2-5,10-11,18H,6-9,12-15,17H2,1H3,(H,28,30)
InChIKeyQZBHYQPOKCZIIG-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.44
Rot. Bonds6

About N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-4-(4-methoxyphenyl)oxane-4-carboxamide (PubChem CID 121109983) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-4-(4-methoxyphenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
PubChem CID121109983
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC NameN-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
SMILESCOc1ccc(C2(C(=O)NCC3CCN(c4nccnc4C#N)CC3)CCOCC2)cc1
InChIInChI=1S/C24H29N5O3/c1-31-20-4-2-19(3-5-20)24(8-14-32-15-9-24)23(30)28-17-18-6-12-29(13-7-18)22-21(16-25)26-10-11-27-22/h2-5,10-11,18H,6-9,12-15,17H2,1H3,(H,28,30)
InChIKeyQZBHYQPOKCZIIG-UHFFFAOYSA-N
XLogP2.44
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
The IUPAC name of N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-4-(4-methoxyphenyl)oxane-4-carboxamide (CID 121109983) is N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-4-(4-methoxyphenyl)oxane-4-carboxamide.
What is the SMILES notation for N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
The canonical SMILES for N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-4-(4-methoxyphenyl)oxane-4-carboxamide is COc1ccc(C2(C(=O)NCC3CCN(c4nccnc4C#N)CC3)CCOCC2)cc1.
What is the InChIKey of N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
The InChIKey is QZBHYQPOKCZIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-31-20-4-2-19(3-5-20)24(8-14-32-15-9-24)23(30)28-17-18-6-12-29(13-7-18)22-21(16-25)26-10-11-27-22/h2-5,10-11,18H,6-9,12-15,17H2,1H3,(H,28,30).
What are the key properties of N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-4-(4-methoxyphenyl)oxane-4-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-4-(4-methoxyphenyl)oxane-4-carboxamide is sourced from PubChem (CID 121109983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).