N-(4-methoxyphenyl)-N-[[6-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine

C43H52N4O7 — CID 163492937

IUPACN-(4-methoxyphenyl)-N-[[6-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESCOC1=CC(c2ccc(CN(c3ccc(OC)cc3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)cn2)=CC(OC)C1(C)OC
InChIInChI=1S/C43H52N4O7/c1-43(54-8)40(51-5)24-32(25-41(43)52-6)36-14-9-30(26-45-36)28-47(33-10-12-35(48-2)13-11-33)34-16-19-46(20-17-34)27-29-15-18-44-37(21-29)31-22-38(49-3)42(53-7)39(23-31)50-4/h9-15,18,21-26,34,40H,16-17,19-20,27-28H2,1-8H3
InChIKeyCOEWXWRPSADOHZ-UHFFFAOYSA-N
MW736.91 g/mol
LogP7.20
Rot. Bonds15

About N-(4-methoxyphenyl)-N-[[6-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine

N-(4-methoxyphenyl)-N-[[6-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 163492937) has the molecular formula C43H52N4O7 and a molecular weight of 736.91 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-[[6-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N-[[6-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
PubChem CID163492937
Molecular FormulaC43H52N4O7
Molecular Weight736.91 g/mol
Exact Mass736.38
IUPAC NameN-(4-methoxyphenyl)-N-[[6-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESCOC1=CC(c2ccc(CN(c3ccc(OC)cc3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)cn2)=CC(OC)C1(C)OC
InChIInChI=1S/C43H52N4O7/c1-43(54-8)40(51-5)24-32(25-41(43)52-6)36-14-9-30(26-45-36)28-47(33-10-12-35(48-2)13-11-33)34-16-19-46(20-17-34)27-29-15-18-44-37(21-29)31-22-38(49-3)42(53-7)39(23-31)50-4/h9-15,18,21-26,34,40H,16-17,19-20,27-28H2,1-8H3
InChIKeyCOEWXWRPSADOHZ-UHFFFAOYSA-N
XLogP7.20
TPSA96.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.91
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-(4-methoxyphenyl)-N-[[6-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N-[[6-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The IUPAC name of N-(4-methoxyphenyl)-N-[[6-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (CID 163492937) is N-(4-methoxyphenyl)-N-[[6-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-N-[[6-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The canonical SMILES for N-(4-methoxyphenyl)-N-[[6-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is COC1=CC(c2ccc(CN(c3ccc(OC)cc3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)cn2)=CC(OC)C1(C)OC.
What is the InChIKey of N-(4-methoxyphenyl)-N-[[6-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The InChIKey is COEWXWRPSADOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N4O7/c1-43(54-8)40(51-5)24-32(25-41(43)52-6)36-14-9-30(26-45-36)28-47(33-10-12-35(48-2)13-11-33)34-16-19-46(20-17-34)27-29-15-18-44-37(21-29)31-22-38(49-3)42(53-7)39(23-31)50-4/h9-15,18,21-26,34,40H,16-17,19-20,27-28H2,1-8H3.
What are the key properties of N-(4-methoxyphenyl)-N-[[6-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
N-(4-methoxyphenyl)-N-[[6-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 736.91 g/mol, XLogP of 7.20, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N-[[6-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 163492937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).