piperidin-1-yl-[1-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanone

C23H33N5O4 — CID 42398062

IUPACpiperidin-1-yl-[1-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanone
SMILESCOc1cc(OC)c(OC)cc1CN1CCC(n2cc(C(=O)N3CCCCC3)nn2)CC1
InChIInChI=1S/C23H33N5O4/c1-30-20-14-22(32-3)21(31-2)13-17(20)15-26-11-7-18(8-12-26)28-16-19(24-25-28)23(29)27-9-5-4-6-10-27/h13-14,16,18H,4-12,15H2,1-3H3
InChIKeyKHTMTQQLNSCMJP-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.77
Rot. Bonds7

About piperidin-1-yl-[1-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanone

piperidin-1-yl-[1-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanone (PubChem CID 42398062) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is piperidin-1-yl-[1-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanone.

Molecular Properties

Compound Namepiperidin-1-yl-[1-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanone
PubChem CID42398062
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Namepiperidin-1-yl-[1-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanone
SMILESCOc1cc(OC)c(OC)cc1CN1CCC(n2cc(C(=O)N3CCCCC3)nn2)CC1
InChIInChI=1S/C23H33N5O4/c1-30-20-14-22(32-3)21(31-2)13-17(20)15-26-11-7-18(8-12-26)28-16-19(24-25-28)23(29)27-9-5-4-6-10-27/h13-14,16,18H,4-12,15H2,1-3H3
InChIKeyKHTMTQQLNSCMJP-UHFFFAOYSA-N
XLogP2.77
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[1-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanone?
The IUPAC name of piperidin-1-yl-[1-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanone (CID 42398062) is piperidin-1-yl-[1-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanone.
What is the SMILES notation for piperidin-1-yl-[1-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanone?
The canonical SMILES for piperidin-1-yl-[1-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanone is COc1cc(OC)c(OC)cc1CN1CCC(n2cc(C(=O)N3CCCCC3)nn2)CC1.
What is the InChIKey of piperidin-1-yl-[1-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanone?
The InChIKey is KHTMTQQLNSCMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-30-20-14-22(32-3)21(31-2)13-17(20)15-26-11-7-18(8-12-26)28-16-19(24-25-28)23(29)27-9-5-4-6-10-27/h13-14,16,18H,4-12,15H2,1-3H3.
What are the key properties of piperidin-1-yl-[1-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanone?
piperidin-1-yl-[1-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanone has a molecular weight of 443.55 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[1-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanone is sourced from PubChem (CID 42398062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).