(2S,3R)-2-(methoxymethyl)-1-[6-[5-methyl-2-[2-[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethyl]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide

C36H44N4O4 — CID 146350982

About (2S,3R)-2-(methoxymethyl)-1-[6-[5-methyl-2-[2-[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethyl]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide

(2S,3R)-2-(methoxymethyl)-1-[6-[5-methyl-2-[2-[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethyl]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide (PubChem CID 146350982) has the molecular formula C36H44N4O4 and a molecular weight of 596.77 g/mol. Its IUPAC name is (2S,3R)-2-(methoxymethyl)-1-[6-[5-methyl-2-[2-[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethyl]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-2-(methoxymethyl)-1-[6-[5-methyl-2-[2-[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethyl]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide
• PubChem CID: 146350982
• Molecular Formula: C36H44N4O4
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.34
• IUPAC Name: (2S,3R)-2-(methoxymethyl)-1-[6-[5-methyl-2-[2-[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethyl]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide
• SMILES: COC[C@@H]1[C@H](C(=O)N=O)CCN1c1cccc(-c2cc(C)ccc2CCc2cc(C)c3c(c2)CCN(C2CCOCC2)C3)n1
• InChI: InChI=1S/C36H44N4O4/c1-24-7-9-27(10-8-26-20-25(2)32-22-39(15-11-28(32)21-26)29-13-17-44-18-14-29)31(19-24)33-5-4-6-35(37-33)40-16-12-30(36(41)38-42)34(40)23-43-3/h4-7,9,19-21,29-30,34H,8,10-18,22-23H2,1-3H3/t30-,34-/m1/s1
• InChIKey: VHHABZPIRQMSJD-KAODMTDESA-N
• XLogP: 5.82
• TPSA: 84.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(methoxymethyl)-1-[6-[5-methyl-2-[2-[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethyl]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide?

The IUPAC name of (2S,3R)-2-(methoxymethyl)-1-[6-[5-methyl-2-[2-[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethyl]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide (CID 146350982) is (2S,3R)-2-(methoxymethyl)-1-[6-[5-methyl-2-[2-[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethyl]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (2S,3R)-2-(methoxymethyl)-1-[6-[5-methyl-2-[2-[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethyl]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (2S,3R)-2-(methoxymethyl)-1-[6-[5-methyl-2-[2-[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethyl]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide is COC[C@@H]1[C@H](C(=O)N=O)CCN1c1cccc(-c2cc(C)ccc2CCc2cc(C)c3c(c2)CCN(C2CCOCC2)C3)n1.

What is the InChIKey of (2S,3R)-2-(methoxymethyl)-1-[6-[5-methyl-2-[2-[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethyl]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide?

The InChIKey is VHHABZPIRQMSJD-KAODMTDESA-N. The full InChI is InChI=1S/C36H44N4O4/c1-24-7-9-27(10-8-26-20-25(2)32-22-39(15-11-28(32)21-26)29-13-17-44-18-14-29)31(19-24)33-5-4-6-35(37-33)40-16-12-30(36(41)38-42)34(40)23-43-3/h4-7,9,19-21,29-30,34H,8,10-18,22-23H2,1-3H3/t30-,34-/m1/s1.

What are the key properties of (2S,3R)-2-(methoxymethyl)-1-[6-[5-methyl-2-[2-[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethyl]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide?

(2S,3R)-2-(methoxymethyl)-1-[6-[5-methyl-2-[2-[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethyl]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide has a molecular weight of 596.77 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-(methoxymethyl)-1-[6-[5-methyl-2-[2-[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethyl]phenyl]-2-pyridinyl]-N-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 146350982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).