(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(4-methylpiperazin-1-yl)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid

C41H43N7O5 — CID 135147765

IUPAC(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(4-methylpiperazin-1-yl)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3c(o2)CN(C(=O)CN2CCN(C)CC2)C3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C41H43N7O5/c1-25-29(7-5-9-31(25)38-44-34-21-48(22-35(34)52-38)36(49)23-46-15-13-45(4)14-16-46)30-8-6-10-32(26(30)2)39-43-33-18-27(17-28(19-42)37(33)53-39)20-47-12-11-41(3,24-47)40(50)51/h5-10,17-18H,11-16,20-24H2,1-4H3,(H,50,51)/t41-/m1/s1
InChIKeyZYUPRHZEIDPWDA-VQJSHJPSSA-N
MW713.84 g/mol
LogP5.69
Rot. Bonds8

About (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(4-methylpiperazin-1-yl)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid

(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(4-methylpiperazin-1-yl)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 135147765) has the molecular formula C41H43N7O5 and a molecular weight of 713.84 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(4-methylpiperazin-1-yl)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(4-methylpiperazin-1-yl)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID135147765
Molecular FormulaC41H43N7O5
Molecular Weight713.84 g/mol
Exact Mass713.33
IUPAC Name(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(4-methylpiperazin-1-yl)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3c(o2)CN(C(=O)CN2CCN(C)CC2)C3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C41H43N7O5/c1-25-29(7-5-9-31(25)38-44-34-21-48(22-35(34)52-38)36(49)23-46-15-13-45(4)14-16-46)30-8-6-10-32(26(30)2)39-43-33-18-27(17-28(19-42)37(33)53-39)20-47-12-11-41(3,24-47)40(50)51/h5-10,17-18H,11-16,20-24H2,1-4H3,(H,50,51)/t41-/m1/s1
InChIKeyZYUPRHZEIDPWDA-VQJSHJPSSA-N
XLogP5.69
TPSA143.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.84
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(4-methylpiperazin-1-yl)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(4-methylpiperazin-1-yl)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(4-methylpiperazin-1-yl)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 135147765) is (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(4-methylpiperazin-1-yl)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(4-methylpiperazin-1-yl)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(4-methylpiperazin-1-yl)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1c(-c2nc3c(o2)CN(C(=O)CN2CCN(C)CC2)C3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)c1C.
What is the InChIKey of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(4-methylpiperazin-1-yl)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZYUPRHZEIDPWDA-VQJSHJPSSA-N. The full InChI is InChI=1S/C41H43N7O5/c1-25-29(7-5-9-31(25)38-44-34-21-48(22-35(34)52-38)36(49)23-46-15-13-45(4)14-16-46)30-8-6-10-32(26(30)2)39-43-33-18-27(17-28(19-42)37(33)53-39)20-47-12-11-41(3,24-47)40(50)51/h5-10,17-18H,11-16,20-24H2,1-4H3,(H,50,51)/t41-/m1/s1.
What are the key properties of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(4-methylpiperazin-1-yl)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(4-methylpiperazin-1-yl)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 713.84 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(4-methylpiperazin-1-yl)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135147765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).