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

C36H46N4O6 — CID 163655873

IUPACN-methyl-N-[[2-(3,4,5-trimethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine
SMILESCOC1=C(OC)C(OC)C(C)C(c2cc(CN(C)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)C3)ccn2)=C1
InChIInChI=1S/C36H46N4O6/c1-23-28(19-33(43-5)36(46-8)34(23)44-6)30-16-24(9-13-38-30)20-39(2)27-11-14-40(22-27)21-25-10-12-37-29(15-25)26-17-31(41-3)35(45-7)32(18-26)42-4/h9-10,12-13,15-19,23,27,34H,11,14,20-22H2,1-8H3
InChIKeyIQDUZZSQKDROAD-UHFFFAOYSA-N
MW630.79 g/mol
LogP5.43
Rot. Bonds13

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

N-methyl-N-[[2-(3,4,5-trimethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine (PubChem CID 163655873) has the molecular formula C36H46N4O6 and a molecular weight of 630.79 g/mol. Its IUPAC name is N-methyl-N-[[2-(3,4,5-trimethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-methyl-N-[[2-(3,4,5-trimethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine
PubChem CID163655873
Molecular FormulaC36H46N4O6
Molecular Weight630.79 g/mol
Exact Mass630.34
IUPAC NameN-methyl-N-[[2-(3,4,5-trimethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine
SMILESCOC1=C(OC)C(OC)C(C)C(c2cc(CN(C)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)C3)ccn2)=C1
InChIInChI=1S/C36H46N4O6/c1-23-28(19-33(43-5)36(46-8)34(23)44-6)30-16-24(9-13-38-30)20-39(2)27-11-14-40(22-27)21-25-10-12-37-29(15-25)26-17-31(41-3)35(45-7)32(18-26)42-4/h9-10,12-13,15-19,23,27,34H,11,14,20-22H2,1-8H3
InChIKeyIQDUZZSQKDROAD-UHFFFAOYSA-N
XLogP5.43
TPSA87.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[2-(3,4,5-trimethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine?
The IUPAC name of N-methyl-N-[[2-(3,4,5-trimethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine (CID 163655873) is N-methyl-N-[[2-(3,4,5-trimethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for N-methyl-N-[[2-(3,4,5-trimethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for N-methyl-N-[[2-(3,4,5-trimethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine is COC1=C(OC)C(OC)C(C)C(c2cc(CN(C)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)C3)ccn2)=C1.
What is the InChIKey of N-methyl-N-[[2-(3,4,5-trimethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine?
The InChIKey is IQDUZZSQKDROAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O6/c1-23-28(19-33(43-5)36(46-8)34(23)44-6)30-16-24(9-13-38-30)20-39(2)27-11-14-40(22-27)21-25-10-12-37-29(15-25)26-17-31(41-3)35(45-7)32(18-26)42-4/h9-10,12-13,15-19,23,27,34H,11,14,20-22H2,1-8H3.
What are the key properties of N-methyl-N-[[2-(3,4,5-trimethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine?
N-methyl-N-[[2-(3,4,5-trimethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine has a molecular weight of 630.79 g/mol, XLogP of 5.43, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[2-(3,4,5-trimethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 163655873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).