(3R)-1-[[7-cyano-2-[6-methyl-5-(2-methylphenyl)-1-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C44H45N7O5 — CID 175566967

About (3R)-1-[[7-cyano-2-[6-methyl-5-(2-methylphenyl)-1-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[7-cyano-2-[6-methyl-5-(2-methylphenyl)-1-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 175566967) has the molecular formula C44H45N7O5 and a molecular weight of 751.89 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[6-methyl-5-(2-methylphenyl)-1-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[7-cyano-2-[6-methyl-5-(2-methylphenyl)-1-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 175566967
• Molecular Formula: C44H45N7O5
• Molecular Weight: 751.89 g/mol
• Exact Mass: 751.35
• IUPAC Name: (3R)-1-[[7-cyano-2-[6-methyl-5-(2-methylphenyl)-1-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1ccccc1C1=CC=CC(Nc2nccc3cc(C4CN(C(=O)OC(C)(C)C)C4)cnc23)(c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)C1C
• InChI: InChI=1S/C44H45N7O5/c1-26-9-6-7-10-34(26)35-11-8-14-44(27(35)2,41-48-36-18-28(17-31(20-45)38(36)55-41)22-50-16-13-30(23-50)40(52)53)49-39-37-29(12-15-46-39)19-32(21-47-37)33-24-51(25-33)42(54)56-43(3,4)5/h6-12,14-15,17-19,21,27,30,33H,13,16,22-25H2,1-5H3,(H,46,49)(H,52,53)/t27?,30-,44?/m1/s1
• InChIKey: POQAVCBXNLXXKA-KKJYIBHKSA-N
• XLogP: 7.79
• TPSA: 157.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.89
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-cyano-2-[6-methyl-5-(2-methylphenyl)-1-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[7-cyano-2-[6-methyl-5-(2-methylphenyl)-1-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 175566967) is (3R)-1-[[7-cyano-2-[6-methyl-5-(2-methylphenyl)-1-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[7-cyano-2-[6-methyl-5-(2-methylphenyl)-1-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[7-cyano-2-[6-methyl-5-(2-methylphenyl)-1-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1ccccc1C1=CC=CC(Nc2nccc3cc(C4CN(C(=O)OC(C)(C)C)C4)cnc23)(c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)C1C.

What is the InChIKey of (3R)-1-[[7-cyano-2-[6-methyl-5-(2-methylphenyl)-1-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is POQAVCBXNLXXKA-KKJYIBHKSA-N. The full InChI is InChI=1S/C44H45N7O5/c1-26-9-6-7-10-34(26)35-11-8-14-44(27(35)2,41-48-36-18-28(17-31(20-45)38(36)55-41)22-50-16-13-30(23-50)40(52)53)49-39-37-29(12-15-46-39)19-32(21-47-37)33-24-51(25-33)42(54)56-43(3,4)5/h6-12,14-15,17-19,21,27,30,33H,13,16,22-25H2,1-5H3,(H,46,49)(H,52,53)/t27?,30-,44?/m1/s1.

What are the key properties of (3R)-1-[[7-cyano-2-[6-methyl-5-(2-methylphenyl)-1-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

(3R)-1-[[7-cyano-2-[6-methyl-5-(2-methylphenyl)-1-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 751.89 g/mol, XLogP of 7.79, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[7-cyano-2-[6-methyl-5-(2-methylphenyl)-1-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 175566967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).