(3R)-1-[[6-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol

C36H42N4O4 — CID 146206794

IUPAC(3R)-1-[[6-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CC[C@@H](O)C5)c(OC)n4)c3C)c2C)ccc1CN1CC[C@@H](O)C1
InChIInChI=1S/C36H42N4O4/c1-23-29(7-5-9-31(23)33-13-11-25(35(37-33)43-3)19-39-17-15-27(41)21-39)30-8-6-10-32(24(30)2)34-14-12-26(36(38-34)44-4)20-40-18-16-28(42)22-40/h5-14,27-28,41-42H,15-22H2,1-4H3/t27-,28-/m1/s1
InChIKeyMVQINRBJZHKBSQ-VSGBNLITSA-N
MW594.76 g/mol
LogP5.24
Rot. Bonds9

About (3R)-1-[[6-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol

(3R)-1-[[6-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol (PubChem CID 146206794) has the molecular formula C36H42N4O4 and a molecular weight of 594.76 g/mol. Its IUPAC name is (3R)-1-[[6-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[6-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol
PubChem CID146206794
Molecular FormulaC36H42N4O4
Molecular Weight594.76 g/mol
Exact Mass594.32
IUPAC Name(3R)-1-[[6-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CC[C@@H](O)C5)c(OC)n4)c3C)c2C)ccc1CN1CC[C@@H](O)C1
InChIInChI=1S/C36H42N4O4/c1-23-29(7-5-9-31(23)33-13-11-25(35(37-33)43-3)19-39-17-15-27(41)21-39)30-8-6-10-32(24(30)2)34-14-12-26(36(38-34)44-4)20-40-18-16-28(42)22-40/h5-14,27-28,41-42H,15-22H2,1-4H3/t27-,28-/m1/s1
InChIKeyMVQINRBJZHKBSQ-VSGBNLITSA-N
XLogP5.24
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[[6-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[6-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[6-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol (CID 146206794) is (3R)-1-[[6-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[6-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[6-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol is COc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CC[C@@H](O)C5)c(OC)n4)c3C)c2C)ccc1CN1CC[C@@H](O)C1.
What is the InChIKey of (3R)-1-[[6-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol?
The InChIKey is MVQINRBJZHKBSQ-VSGBNLITSA-N. The full InChI is InChI=1S/C36H42N4O4/c1-23-29(7-5-9-31(23)33-13-11-25(35(37-33)43-3)19-39-17-15-27(41)21-39)30-8-6-10-32(24(30)2)34-14-12-26(36(38-34)44-4)20-40-18-16-28(42)22-40/h5-14,27-28,41-42H,15-22H2,1-4H3/t27-,28-/m1/s1.
What are the key properties of (3R)-1-[[6-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol?
(3R)-1-[[6-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol has a molecular weight of 594.76 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[6-[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 146206794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).