3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol

C23H34N4O3 — CID 132778553

IUPAC3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol
SMILESCOc1cc(CNCC2(O)CCN(c3ccccn3)C2)ccc1OCCCN(C)C
InChIInChI=1S/C23H34N4O3/c1-26(2)12-6-14-30-20-9-8-19(15-21(20)29-3)16-24-17-23(28)10-13-27(18-23)22-7-4-5-11-25-22/h4-5,7-9,11,15,24,28H,6,10,12-14,16-18H2,1-3H3
InChIKeyTZXPHMDEVWFKSJ-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.15
Rot. Bonds11

About 3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol

3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol (PubChem CID 132778553) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol
PubChem CID132778553
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol
SMILESCOc1cc(CNCC2(O)CCN(c3ccccn3)C2)ccc1OCCCN(C)C
InChIInChI=1S/C23H34N4O3/c1-26(2)12-6-14-30-20-9-8-19(15-21(20)29-3)16-24-17-23(28)10-13-27(18-23)22-7-4-5-11-25-22/h4-5,7-9,11,15,24,28H,6,10,12-14,16-18H2,1-3H3
InChIKeyTZXPHMDEVWFKSJ-UHFFFAOYSA-N
XLogP2.15
TPSA70.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride
CID 171687643
3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 132766431
3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 132779318
3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol
CID 132778074
(3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 129458649
3-[[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol
CID 132767798
1-(5-fluoro-2-pyridinyl)-3-[[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol
CID 132779731
1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol
CID 132780514
3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 132780013
1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[4-(3-hydroxypropoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol
CID 132778278
3-(aminomethyl)-1-pyridin-2-ylpyrrolidin-3-ol
CID 175660643
1-[4-[[1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]-3-hydroxypyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone
CID 132772777

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol?
The IUPAC name of 3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol (CID 132778553) is 3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol.
What is the SMILES notation for 3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol?
The canonical SMILES for 3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol is COc1cc(CNCC2(O)CCN(c3ccccn3)C2)ccc1OCCCN(C)C.
What is the InChIKey of 3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol?
The InChIKey is TZXPHMDEVWFKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-26(2)12-6-14-30-20-9-8-19(15-21(20)29-3)16-24-17-23(28)10-13-27(18-23)22-7-4-5-11-25-22/h4-5,7-9,11,15,24,28H,6,10,12-14,16-18H2,1-3H3.
What are the key properties of 3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol?
3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol has a molecular weight of 414.55 g/mol, XLogP of 2.15, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol is sourced from PubChem (CID 132778553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).