(3S)-N-methyl-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine;tetrahydrochloride

C35H46Cl4N4O6 — CID 68918610

IUPAC(3S)-N-methyl-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine;tetrahydrochloride
SMILESCOc1cc(-c2cc(CN3CC[C@H](N(C)Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)C3)ccn2)cc(OC)c1OC.Cl.Cl.Cl.Cl
InChIInChI=1S/C35H42N4O6.4ClH/c1-38(20-23-8-11-36-28(14-23)25-16-30(40-2)34(44-6)31(17-25)41-3)27-10-13-39(22-27)21-24-9-12-37-29(15-24)26-18-32(42-4)35(45-7)33(19-26)43-5;;;;/h8-9,11-12,14-19,27H,10,13,20-22H2,1-7H3;4*1H/t27-;;;;/m0..../s1
InChIKeyUNYWDVIDBAPADM-RQDDLXGZSA-N
MW760.59 g/mol
LogP7.26
Rot. Bonds13

About (3S)-N-methyl-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine;tetrahydrochloride

(3S)-N-methyl-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine;tetrahydrochloride (PubChem CID 68918610) has the molecular formula C35H46Cl4N4O6 and a molecular weight of 760.59 g/mol. Its IUPAC name is (3S)-N-methyl-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine;tetrahydrochloride.

Molecular Properties

Compound Name(3S)-N-methyl-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine;tetrahydrochloride
PubChem CID68918610
Molecular FormulaC35H46Cl4N4O6
Molecular Weight760.59 g/mol
Exact Mass758.22
IUPAC Name(3S)-N-methyl-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine;tetrahydrochloride
SMILESCOc1cc(-c2cc(CN3CC[C@H](N(C)Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)C3)ccn2)cc(OC)c1OC.Cl.Cl.Cl.Cl
InChIInChI=1S/C35H42N4O6.4ClH/c1-38(20-23-8-11-36-28(14-23)25-16-30(40-2)34(44-6)31(17-25)41-3)27-10-13-39(22-27)21-24-9-12-37-29(15-24)26-18-32(42-4)35(45-7)33(19-26)43-5;;;;/h8-9,11-12,14-19,27H,10,13,20-22H2,1-7H3;4*1H/t27-;;;;/m0..../s1
InChIKeyUNYWDVIDBAPADM-RQDDLXGZSA-N
XLogP7.26
TPSA87.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.59
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine;tetrahydrochloride?
The IUPAC name of (3S)-N-methyl-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine;tetrahydrochloride (CID 68918610) is (3S)-N-methyl-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine;tetrahydrochloride.
What is the SMILES notation for (3S)-N-methyl-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine;tetrahydrochloride?
The canonical SMILES for (3S)-N-methyl-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine;tetrahydrochloride is COc1cc(-c2cc(CN3CC[C@H](N(C)Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)C3)ccn2)cc(OC)c1OC.Cl.Cl.Cl.Cl.
What is the InChIKey of (3S)-N-methyl-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine;tetrahydrochloride?
The InChIKey is UNYWDVIDBAPADM-RQDDLXGZSA-N. The full InChI is InChI=1S/C35H42N4O6.4ClH/c1-38(20-23-8-11-36-28(14-23)25-16-30(40-2)34(44-6)31(17-25)41-3)27-10-13-39(22-27)21-24-9-12-37-29(15-24)26-18-32(42-4)35(45-7)33(19-26)43-5;;;;/h8-9,11-12,14-19,27H,10,13,20-22H2,1-7H3;4*1H/t27-;;;;/m0..../s1.
What are the key properties of (3S)-N-methyl-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine;tetrahydrochloride?
(3S)-N-methyl-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine;tetrahydrochloride has a molecular weight of 760.59 g/mol, XLogP of 7.26, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine;tetrahydrochloride is sourced from PubChem (CID 68918610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).