1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol

C40H42N8O — CID 135145756

IUPAC1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
SMILESCc1c(Nc2nccc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(Nc2nccc3cc(CN4CCC(O)C4)cnc23)c1C
InChIInChI=1S/C40H42N8O/c1-26-33(7-5-9-35(26)45-39-37-30(11-14-41-39)19-28(21-43-37)23-47-16-3-4-17-47)34-8-6-10-36(27(34)2)46-40-38-31(12-15-42-40)20-29(22-44-38)24-48-18-13-32(49)25-48/h5-12,14-15,19-22,32,49H,3-4,13,16-18,23-25H2,1-2H3,(H,41,45)(H,42,46)
InChIKeyWSBODIVYPOGDDD-UHFFFAOYSA-N
MW650.83 g/mol
LogP7.51
Rot. Bonds9

About 1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol

1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol (PubChem CID 135145756) has the molecular formula C40H42N8O and a molecular weight of 650.83 g/mol. Its IUPAC name is 1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
PubChem CID135145756
Molecular FormulaC40H42N8O
Molecular Weight650.83 g/mol
Exact Mass650.35
IUPAC Name1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
SMILESCc1c(Nc2nccc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(Nc2nccc3cc(CN4CCC(O)C4)cnc23)c1C
InChIInChI=1S/C40H42N8O/c1-26-33(7-5-9-35(26)45-39-37-30(11-14-41-39)19-28(21-43-37)23-47-16-3-4-17-47)34-8-6-10-36(27(34)2)46-40-38-31(12-15-42-40)20-29(22-44-38)24-48-18-13-32(49)25-48/h5-12,14-15,19-22,32,49H,3-4,13,16-18,23-25H2,1-2H3,(H,41,45)(H,42,46)
InChIKeyWSBODIVYPOGDDD-UHFFFAOYSA-N
XLogP7.51
TPSA102.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol (CID 135145756) is 1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol is Cc1c(Nc2nccc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(Nc2nccc3cc(CN4CCC(O)C4)cnc23)c1C.
What is the InChIKey of 1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?
The InChIKey is WSBODIVYPOGDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N8O/c1-26-33(7-5-9-35(26)45-39-37-30(11-14-41-39)19-28(21-43-37)23-47-16-3-4-17-47)34-8-6-10-36(27(34)2)46-40-38-31(12-15-42-40)20-29(22-44-38)24-48-18-13-32(49)25-48/h5-12,14-15,19-22,32,49H,3-4,13,16-18,23-25H2,1-2H3,(H,41,45)(H,42,46).
What are the key properties of 1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?
1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol has a molecular weight of 650.83 g/mol, XLogP of 7.51, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 135145756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).