(2S)-N-[[3-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C44H48F3N3O7 — CID 6692077

About (2S)-N-[[3-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

(2S)-N-[[3-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 6692077) has the molecular formula C44H48F3N3O7 and a molecular weight of 787.88 g/mol. Its IUPAC name is (2S)-N-[[3-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[3-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 6692077
• Molecular Formula: C44H48F3N3O7
• Molecular Weight: 787.88 g/mol
• Exact Mass: 787.34
• IUPAC Name: (2S)-N-[[3-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• SMILES: COc1cc2c(cc1OC)CN(C[C@@H]1O[C@H](c3cccc(-c4cccc(CNC(=O)[C@@H]5CCCN5C(=O)C(F)(F)F)c4)c3)O[C@H](c3ccc(CO)cc3)[C@@H]1C)CC2
• InChI: InChI=1S/C44H48F3N3O7/c1-27-39(25-49-18-16-33-21-37(54-2)38(55-3)22-35(33)24-49)56-42(57-40(27)30-14-12-28(26-51)13-15-30)34-10-5-9-32(20-34)31-8-4-7-29(19-31)23-48-41(52)36-11-6-17-50(36)43(53)44(45,46)47/h4-5,7-10,12-15,19-22,27,36,39-40,42,51H,6,11,16-18,23-26H2,1-3H3,(H,48,52)/t27-,36+,39+,40+,42+/m1/s1
• InChIKey: HGHWWEMTUPKQOH-KHYSGPHUSA-N
• XLogP: 6.88
• TPSA: 109.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.88
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[[3-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 6692077) is (2S)-N-[[3-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[[3-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[[3-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is COc1cc2c(cc1OC)CN(C[C@@H]1O[C@H](c3cccc(-c4cccc(CNC(=O)[C@@H]5CCCN5C(=O)C(F)(F)F)c4)c3)O[C@H](c3ccc(CO)cc3)[C@@H]1C)CC2.

What is the InChIKey of (2S)-N-[[3-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The InChIKey is HGHWWEMTUPKQOH-KHYSGPHUSA-N. The full InChI is InChI=1S/C44H48F3N3O7/c1-27-39(25-49-18-16-33-21-37(54-2)38(55-3)22-35(33)24-49)56-42(57-40(27)30-14-12-28(26-51)13-15-30)34-10-5-9-32(20-34)31-8-4-7-29(19-31)23-48-41(52)36-11-6-17-50(36)43(53)44(45,46)47/h4-5,7-10,12-15,19-22,27,36,39-40,42,51H,6,11,16-18,23-26H2,1-3H3,(H,48,52)/t27-,36+,39+,40+,42+/m1/s1.

What are the key properties of (2S)-N-[[3-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

(2S)-N-[[3-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 787.88 g/mol, XLogP of 6.88, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[3-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 6692077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).