1-[3-(5,6,7-trimethoxynaphthalen-2-yl)propyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine

C35H43N3O6 — CID 18546799

IUPAC1-[3-(5,6,7-trimethoxynaphthalen-2-yl)propyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
SMILESCOc1cc(-c2cc(CN3CCN(CCCc4ccc5c(OC)c(OC)c(OC)cc5c4)CC3)ccn2)cc(OC)c1OC
InChIInChI=1S/C35H43N3O6/c1-39-30-21-27(22-31(40-2)34(30)43-5)29-19-25(11-12-36-29)23-38-16-14-37(15-17-38)13-7-8-24-9-10-28-26(18-24)20-32(41-3)35(44-6)33(28)42-4/h9-12,18-22H,7-8,13-17,23H2,1-6H3
InChIKeyONVYFFVTWMRVPR-UHFFFAOYSA-N
MW601.74 g/mol
LogP5.70
Rot. Bonds13

About 1-[3-(5,6,7-trimethoxynaphthalen-2-yl)propyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine

1-[3-(5,6,7-trimethoxynaphthalen-2-yl)propyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine (PubChem CID 18546799) has the molecular formula C35H43N3O6 and a molecular weight of 601.74 g/mol. Its IUPAC name is 1-[3-(5,6,7-trimethoxynaphthalen-2-yl)propyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine.

Molecular Properties

Compound Name1-[3-(5,6,7-trimethoxynaphthalen-2-yl)propyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
PubChem CID18546799
Molecular FormulaC35H43N3O6
Molecular Weight601.74 g/mol
Exact Mass601.32
IUPAC Name1-[3-(5,6,7-trimethoxynaphthalen-2-yl)propyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
SMILESCOc1cc(-c2cc(CN3CCN(CCCc4ccc5c(OC)c(OC)c(OC)cc5c4)CC3)ccn2)cc(OC)c1OC
InChIInChI=1S/C35H43N3O6/c1-39-30-21-27(22-31(40-2)34(30)43-5)29-19-25(11-12-36-29)23-38-16-14-37(15-17-38)13-7-8-24-9-10-28-26(18-24)20-32(41-3)35(44-6)33(28)42-4/h9-12,18-22H,7-8,13-17,23H2,1-6H3
InChIKeyONVYFFVTWMRVPR-UHFFFAOYSA-N
XLogP5.70
TPSA74.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.74
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5,6,7-trimethoxynaphthalen-2-yl)propyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
The IUPAC name of 1-[3-(5,6,7-trimethoxynaphthalen-2-yl)propyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine (CID 18546799) is 1-[3-(5,6,7-trimethoxynaphthalen-2-yl)propyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine.
What is the SMILES notation for 1-[3-(5,6,7-trimethoxynaphthalen-2-yl)propyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
The canonical SMILES for 1-[3-(5,6,7-trimethoxynaphthalen-2-yl)propyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine is COc1cc(-c2cc(CN3CCN(CCCc4ccc5c(OC)c(OC)c(OC)cc5c4)CC3)ccn2)cc(OC)c1OC.
What is the InChIKey of 1-[3-(5,6,7-trimethoxynaphthalen-2-yl)propyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
The InChIKey is ONVYFFVTWMRVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O6/c1-39-30-21-27(22-31(40-2)34(30)43-5)29-19-25(11-12-36-29)23-38-16-14-37(15-17-38)13-7-8-24-9-10-28-26(18-24)20-32(41-3)35(44-6)33(28)42-4/h9-12,18-22H,7-8,13-17,23H2,1-6H3.
What are the key properties of 1-[3-(5,6,7-trimethoxynaphthalen-2-yl)propyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
1-[3-(5,6,7-trimethoxynaphthalen-2-yl)propyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine has a molecular weight of 601.74 g/mol, XLogP of 5.70, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5,6,7-trimethoxynaphthalen-2-yl)propyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine is sourced from PubChem (CID 18546799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).