2-(methoxymethyl)-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide

C35H42N4O5 — CID 146350899

IUPAC2-(methoxymethyl)-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide
SMILESCOCC1C(C(=O)N=O)CCN1c1cccc(-c2cccc(C)c2OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)n1
InChIInChI=1S/C35H42N4O5/c1-23-6-4-7-29(31-8-5-9-33(36-31)39-17-13-30(35(40)37-41)32(39)22-42-3)34(23)44-21-26-11-10-25-20-38(16-12-28(25)24(26)2)27-14-18-43-19-15-27/h4-11,27,30,32H,12-22H2,1-3H3
InChIKeyRCKBMTPSBJSAIW-UHFFFAOYSA-N
MW598.74 g/mol
LogP5.62
Rot. Bonds9

About 2-(methoxymethyl)-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide

2-(methoxymethyl)-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide (PubChem CID 146350899) has the molecular formula C35H42N4O5 and a molecular weight of 598.74 g/mol. Its IUPAC name is 2-(methoxymethyl)-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name2-(methoxymethyl)-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide
PubChem CID146350899
Molecular FormulaC35H42N4O5
Molecular Weight598.74 g/mol
Exact Mass598.32
IUPAC Name2-(methoxymethyl)-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide
SMILESCOCC1C(C(=O)N=O)CCN1c1cccc(-c2cccc(C)c2OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)n1
InChIInChI=1S/C35H42N4O5/c1-23-6-4-7-29(31-8-5-9-33(36-31)39-17-13-30(35(40)37-41)32(39)22-42-3)34(23)44-21-26-11-10-25-20-38(16-12-28(25)24(26)2)27-14-18-43-19-15-27/h4-11,27,30,32H,12-22H2,1-3H3
InChIKeyRCKBMTPSBJSAIW-UHFFFAOYSA-N
XLogP5.62
TPSA93.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(methoxymethyl)-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide?
The IUPAC name of 2-(methoxymethyl)-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide (CID 146350899) is 2-(methoxymethyl)-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 2-(methoxymethyl)-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 2-(methoxymethyl)-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide is COCC1C(C(=O)N=O)CCN1c1cccc(-c2cccc(C)c2OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)n1.
What is the InChIKey of 2-(methoxymethyl)-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide?
The InChIKey is RCKBMTPSBJSAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O5/c1-23-6-4-7-29(31-8-5-9-33(36-31)39-17-13-30(35(40)37-41)32(39)22-42-3)34(23)44-21-26-11-10-25-20-38(16-12-28(25)24(26)2)27-14-18-43-19-15-27/h4-11,27,30,32H,12-22H2,1-3H3.
What are the key properties of 2-(methoxymethyl)-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide?
2-(methoxymethyl)-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide has a molecular weight of 598.74 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 146350899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).