3-[2-(dimethylamino)ethyl]-5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one

C30H31FN10O2 — CID 122179481

IUPAC3-[2-(dimethylamino)ethyl]-5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one
SMILESCCn1cc([C@@]2(c3nn(CCN(C)C)c(=O)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIInChI=1S/C30H31FN10O2/c1-4-40-17-18(14-34-40)30(28-38-41(29(42)43-28)12-11-39(2)3)26-21(20-7-5-6-8-22(20)35-26)13-24(37-30)27-33-16-25(36-27)23-10-9-19(31)15-32-23/h5-10,14-17,24,35,37H,4,11-13H2,1-3H3,(H,33,36)/t24-,30-/m1/s1
InChIKeyLBSICHKGZQMHLT-AYWVHJORSA-N
MW582.64 g/mol
LogP3.20
Rot. Bonds8

About 3-[2-(dimethylamino)ethyl]-5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one

3-[2-(dimethylamino)ethyl]-5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one (PubChem CID 122179481) has the molecular formula C30H31FN10O2 and a molecular weight of 582.64 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one
PubChem CID122179481
Molecular FormulaC30H31FN10O2
Molecular Weight582.64 g/mol
Exact Mass582.26
IUPAC Name3-[2-(dimethylamino)ethyl]-5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one
SMILESCCn1cc([C@@]2(c3nn(CCN(C)C)c(=O)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIInChI=1S/C30H31FN10O2/c1-4-40-17-18(14-34-40)30(28-38-41(29(42)43-28)12-11-39(2)3)26-21(20-7-5-6-8-22(20)35-26)13-24(37-30)27-33-16-25(36-27)23-10-9-19(31)15-32-23/h5-10,14-17,24,35,37H,4,11-13H2,1-3H3,(H,33,36)/t24-,30-/m1/s1
InChIKeyLBSICHKGZQMHLT-AYWVHJORSA-N
XLogP3.20
TPSA138.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.64
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[2-(dimethylamino)ethyl]-5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one (CID 122179481) is 3-[2-(dimethylamino)ethyl]-5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one is CCn1cc([C@@]2(c3nn(CCN(C)C)c(=O)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one?
The InChIKey is LBSICHKGZQMHLT-AYWVHJORSA-N. The full InChI is InChI=1S/C30H31FN10O2/c1-4-40-17-18(14-34-40)30(28-38-41(29(42)43-28)12-11-39(2)3)26-21(20-7-5-6-8-22(20)35-26)13-24(37-30)27-33-16-25(36-27)23-10-9-19(31)15-32-23/h5-10,14-17,24,35,37H,4,11-13H2,1-3H3,(H,33,36)/t24-,30-/m1/s1.
What are the key properties of 3-[2-(dimethylamino)ethyl]-5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one?
3-[2-(dimethylamino)ethyl]-5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one has a molecular weight of 582.64 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 122179481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).