methyl 6-[methyl-[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]isoquinoline-4-carboxylate

C24H28N4O3 — CID 174191876

IUPACmethyl 6-[methyl-[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]isoquinoline-4-carboxylate
SMILESCOC(=O)c1cncc2ccc(N(C)c3ccc(OCC4CCN(C)CC4)nc3)cc12
InChIInChI=1S/C24H28N4O3/c1-27-10-8-17(9-11-27)16-31-23-7-6-20(14-26-23)28(2)19-5-4-18-13-25-15-22(21(18)12-19)24(29)30-3/h4-7,12-15,17H,8-11,16H2,1-3H3
InChIKeyBTJARYMDMCHIDA-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.90
Rot. Bonds6

About methyl 6-[methyl-[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]isoquinoline-4-carboxylate

methyl 6-[methyl-[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]isoquinoline-4-carboxylate (PubChem CID 174191876) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl 6-[methyl-[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[methyl-[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]isoquinoline-4-carboxylate
PubChem CID174191876
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Namemethyl 6-[methyl-[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]isoquinoline-4-carboxylate
SMILESCOC(=O)c1cncc2ccc(N(C)c3ccc(OCC4CCN(C)CC4)nc3)cc12
InChIInChI=1S/C24H28N4O3/c1-27-10-8-17(9-11-27)16-31-23-7-6-20(14-26-23)28(2)19-5-4-18-13-25-15-22(21(18)12-19)24(29)30-3/h4-7,12-15,17H,8-11,16H2,1-3H3
InChIKeyBTJARYMDMCHIDA-UHFFFAOYSA-N
XLogP3.90
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[methyl-[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]isoquinoline-4-carboxylate?
The IUPAC name of methyl 6-[methyl-[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]isoquinoline-4-carboxylate (CID 174191876) is methyl 6-[methyl-[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 6-[methyl-[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]isoquinoline-4-carboxylate?
The canonical SMILES for methyl 6-[methyl-[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]isoquinoline-4-carboxylate is COC(=O)c1cncc2ccc(N(C)c3ccc(OCC4CCN(C)CC4)nc3)cc12.
What is the InChIKey of methyl 6-[methyl-[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]isoquinoline-4-carboxylate?
The InChIKey is BTJARYMDMCHIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-27-10-8-17(9-11-27)16-31-23-7-6-20(14-26-23)28(2)19-5-4-18-13-25-15-22(21(18)12-19)24(29)30-3/h4-7,12-15,17H,8-11,16H2,1-3H3.
What are the key properties of methyl 6-[methyl-[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]isoquinoline-4-carboxylate?
methyl 6-[methyl-[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]isoquinoline-4-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[methyl-[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]isoquinoline-4-carboxylate is sourced from PubChem (CID 174191876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).