(3R)-1-[[7-cyano-2-[6,6-dimethyl-5-[3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid

C42H43N7O3 — CID 174985107

IUPAC(3R)-1-[[7-cyano-2-[6,6-dimethyl-5-[3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C)C(c2cccc(Nc3nccc4cc(CN5CCCC5)cnc34)c2)=CC=CC1c1nc2cc(CN3CC[C@@](C)(C(=O)O)C3)cc(C#N)c2o1
InChIInChI=1S/C42H43N7O3/c1-41(2)33(29-8-6-9-32(21-29)46-38-36-30(12-14-44-38)19-28(23-45-36)25-48-15-4-5-16-48)10-7-11-34(41)39-47-35-20-27(18-31(22-43)37(35)52-39)24-49-17-13-42(3,26-49)40(50)51/h6-12,14,18-21,23,34H,4-5,13,15-17,24-26H2,1-3H3,(H,44,46)(H,50,51)/t34?,42-/m1/s1
InChIKeyCEDATHKIFWIPHU-UYRSHRBZSA-N
MW693.85 g/mol
LogP8.04
Rot. Bonds9

About (3R)-1-[[7-cyano-2-[6,6-dimethyl-5-[3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid

(3R)-1-[[7-cyano-2-[6,6-dimethyl-5-[3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 174985107) has the molecular formula C42H43N7O3 and a molecular weight of 693.85 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[6,6-dimethyl-5-[3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[7-cyano-2-[6,6-dimethyl-5-[3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID174985107
Molecular FormulaC42H43N7O3
Molecular Weight693.85 g/mol
Exact Mass693.34
IUPAC Name(3R)-1-[[7-cyano-2-[6,6-dimethyl-5-[3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C)C(c2cccc(Nc3nccc4cc(CN5CCCC5)cnc34)c2)=CC=CC1c1nc2cc(CN3CC[C@@](C)(C(=O)O)C3)cc(C#N)c2o1
InChIInChI=1S/C42H43N7O3/c1-41(2)33(29-8-6-9-32(21-29)46-38-36-30(12-14-44-38)19-28(23-45-36)25-48-15-4-5-16-48)10-7-11-34(41)39-47-35-20-27(18-31(22-43)37(35)52-39)24-49-17-13-42(3,26-49)40(50)51/h6-12,14,18-21,23,34H,4-5,13,15-17,24-26H2,1-3H3,(H,44,46)(H,50,51)/t34?,42-/m1/s1
InChIKeyCEDATHKIFWIPHU-UYRSHRBZSA-N
XLogP8.04
TPSA131.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.85
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[[7-cyano-2-[6,6-dimethyl-5-[3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]cyclohexa-2,4-dien-1-yl]-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-[6,6-dimethyl-5-[3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[7-cyano-2-[6,6-dimethyl-5-[3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 174985107) is (3R)-1-[[7-cyano-2-[6,6-dimethyl-5-[3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[7-cyano-2-[6,6-dimethyl-5-[3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[7-cyano-2-[6,6-dimethyl-5-[3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C)C(c2cccc(Nc3nccc4cc(CN5CCCC5)cnc34)c2)=CC=CC1c1nc2cc(CN3CC[C@@](C)(C(=O)O)C3)cc(C#N)c2o1.
What is the InChIKey of (3R)-1-[[7-cyano-2-[6,6-dimethyl-5-[3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is CEDATHKIFWIPHU-UYRSHRBZSA-N. The full InChI is InChI=1S/C42H43N7O3/c1-41(2)33(29-8-6-9-32(21-29)46-38-36-30(12-14-44-38)19-28(23-45-36)25-48-15-4-5-16-48)10-7-11-34(41)39-47-35-20-27(18-31(22-43)37(35)52-39)24-49-17-13-42(3,26-49)40(50)51/h6-12,14,18-21,23,34H,4-5,13,15-17,24-26H2,1-3H3,(H,44,46)(H,50,51)/t34?,42-/m1/s1.
What are the key properties of (3R)-1-[[7-cyano-2-[6,6-dimethyl-5-[3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
(3R)-1-[[7-cyano-2-[6,6-dimethyl-5-[3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 693.85 g/mol, XLogP of 8.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[7-cyano-2-[6,6-dimethyl-5-[3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 174985107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).