2-[9-[2-[2-[(1-methylpiperidin-4-yl)amino]benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-yloxy]-2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-ol

C46H52N10O3 — CID 134364702

IUPAC2-[9-[2-[2-[(1-methylpiperidin-4-yl)amino]benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-yloxy]-2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-ol
SMILESCN1CCC(Nc2ccc3cc(C(C)(C)Oc4ccc5c(c4)nc4c(C(C)(C)O)cc6ccc(NCCN7CCOCC7)nc6n45)c4nc5ccccc5n4c3n2)CC1
InChIInChI=1S/C46H52N10O3/c1-45(2,57)33-26-29-10-14-39(47-18-21-54-22-24-58-25-23-54)51-41(29)56-38-13-12-32(28-36(38)50-43(33)56)59-46(3,4)34-27-30-11-15-40(48-31-16-19-53(5)20-17-31)52-42(30)55-37-9-7-6-8-35(37)49-44(34)55/h6-15,26-28,31,57H,16-25H2,1-5H3,(H,47,51)(H,48,52)
InChIKeyIPUYOYQBAOKOER-UHFFFAOYSA-N
MW792.99 g/mol
LogP7.18
Rot. Bonds10

About 2-[9-[2-[2-[(1-methylpiperidin-4-yl)amino]benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-yloxy]-2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-ol

2-[9-[2-[2-[(1-methylpiperidin-4-yl)amino]benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-yloxy]-2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-ol (PubChem CID 134364702) has the molecular formula C46H52N10O3 and a molecular weight of 792.99 g/mol. Its IUPAC name is 2-[9-[2-[2-[(1-methylpiperidin-4-yl)amino]benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-yloxy]-2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-ol.

Molecular Properties

Compound Name2-[9-[2-[2-[(1-methylpiperidin-4-yl)amino]benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-yloxy]-2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-ol
PubChem CID134364702
Molecular FormulaC46H52N10O3
Molecular Weight792.99 g/mol
Exact Mass792.42
IUPAC Name2-[9-[2-[2-[(1-methylpiperidin-4-yl)amino]benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-yloxy]-2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-ol
SMILESCN1CCC(Nc2ccc3cc(C(C)(C)Oc4ccc5c(c4)nc4c(C(C)(C)O)cc6ccc(NCCN7CCOCC7)nc6n45)c4nc5ccccc5n4c3n2)CC1
InChIInChI=1S/C46H52N10O3/c1-45(2,57)33-26-29-10-14-39(47-18-21-54-22-24-58-25-23-54)51-41(29)56-38-13-12-32(28-36(38)50-43(33)56)59-46(3,4)34-27-30-11-15-40(48-31-16-19-53(5)20-17-31)52-42(30)55-37-9-7-6-8-35(37)49-44(34)55/h6-15,26-28,31,57H,16-25H2,1-5H3,(H,47,51)(H,48,52)
InChIKeyIPUYOYQBAOKOER-UHFFFAOYSA-N
XLogP7.18
TPSA129.61 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.99
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-[9-[2-[2-[(1-methylpiperidin-4-yl)amino]benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-yloxy]-2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[2-[2-[(1-methylpiperidin-4-yl)amino]benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-yloxy]-2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-ol?
The IUPAC name of 2-[9-[2-[2-[(1-methylpiperidin-4-yl)amino]benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-yloxy]-2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-ol (CID 134364702) is 2-[9-[2-[2-[(1-methylpiperidin-4-yl)amino]benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-yloxy]-2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-ol.
What is the SMILES notation for 2-[9-[2-[2-[(1-methylpiperidin-4-yl)amino]benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-yloxy]-2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-ol?
The canonical SMILES for 2-[9-[2-[2-[(1-methylpiperidin-4-yl)amino]benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-yloxy]-2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-ol is CN1CCC(Nc2ccc3cc(C(C)(C)Oc4ccc5c(c4)nc4c(C(C)(C)O)cc6ccc(NCCN7CCOCC7)nc6n45)c4nc5ccccc5n4c3n2)CC1.
What is the InChIKey of 2-[9-[2-[2-[(1-methylpiperidin-4-yl)amino]benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-yloxy]-2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-ol?
The InChIKey is IPUYOYQBAOKOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N10O3/c1-45(2,57)33-26-29-10-14-39(47-18-21-54-22-24-58-25-23-54)51-41(29)56-38-13-12-32(28-36(38)50-43(33)56)59-46(3,4)34-27-30-11-15-40(48-31-16-19-53(5)20-17-31)52-42(30)55-37-9-7-6-8-35(37)49-44(34)55/h6-15,26-28,31,57H,16-25H2,1-5H3,(H,47,51)(H,48,52).
What are the key properties of 2-[9-[2-[2-[(1-methylpiperidin-4-yl)amino]benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-yloxy]-2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-ol?
2-[9-[2-[2-[(1-methylpiperidin-4-yl)amino]benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-yloxy]-2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-ol has a molecular weight of 792.99 g/mol, XLogP of 7.18, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[2-[2-[(1-methylpiperidin-4-yl)amino]benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-yloxy]-2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]propan-2-ol is sourced from PubChem (CID 134364702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).