6'-[butan-2-yl(ethyl)amino]-2'-(3,4-dihydro-2H-quinolin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one

C35H34N2O3 — CID 139704941

IUPAC6'-[butan-2-yl(ethyl)amino]-2'-(3,4-dihydro-2H-quinolin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCC(C)N(CC)c1ccc2c(c1)Oc1ccc(N3CCCc4ccccc43)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C35H34N2O3/c1-4-23(3)36(5-2)26-16-18-29-33(22-26)39-32-19-17-25(37-20-10-12-24-11-6-9-15-31(24)37)21-30(32)35(29)28-14-8-7-13-27(28)34(38)40-35/h6-9,11,13-19,21-23H,4-5,10,12,20H2,1-3H3
InChIKeyKYIJNMUUYAETKP-UHFFFAOYSA-N
MW530.67 g/mol
LogP7.96
Rot. Bonds5

About 6'-[butan-2-yl(ethyl)amino]-2'-(3,4-dihydro-2H-quinolin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one

6'-[butan-2-yl(ethyl)amino]-2'-(3,4-dihydro-2H-quinolin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139704941) has the molecular formula C35H34N2O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 6'-[butan-2-yl(ethyl)amino]-2'-(3,4-dihydro-2H-quinolin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name6'-[butan-2-yl(ethyl)amino]-2'-(3,4-dihydro-2H-quinolin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139704941
Molecular FormulaC35H34N2O3
Molecular Weight530.67 g/mol
Exact Mass530.26
IUPAC Name6'-[butan-2-yl(ethyl)amino]-2'-(3,4-dihydro-2H-quinolin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCC(C)N(CC)c1ccc2c(c1)Oc1ccc(N3CCCc4ccccc43)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C35H34N2O3/c1-4-23(3)36(5-2)26-16-18-29-33(22-26)39-32-19-17-25(37-20-10-12-24-11-6-9-15-31(24)37)21-30(32)35(29)28-14-8-7-13-27(28)34(38)40-35/h6-9,11,13-19,21-23H,4-5,10,12,20H2,1-3H3
InChIKeyKYIJNMUUYAETKP-UHFFFAOYSA-N
XLogP7.96
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6'-[butan-2-yl(ethyl)amino]-2'-(3,4-dihydro-2H-quinolin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 6'-[butan-2-yl(ethyl)amino]-2'-(3,4-dihydro-2H-quinolin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139704941) is 6'-[butan-2-yl(ethyl)amino]-2'-(3,4-dihydro-2H-quinolin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 6'-[butan-2-yl(ethyl)amino]-2'-(3,4-dihydro-2H-quinolin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 6'-[butan-2-yl(ethyl)amino]-2'-(3,4-dihydro-2H-quinolin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCC(C)N(CC)c1ccc2c(c1)Oc1ccc(N3CCCc4ccccc43)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 6'-[butan-2-yl(ethyl)amino]-2'-(3,4-dihydro-2H-quinolin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is KYIJNMUUYAETKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O3/c1-4-23(3)36(5-2)26-16-18-29-33(22-26)39-32-19-17-25(37-20-10-12-24-11-6-9-15-31(24)37)21-30(32)35(29)28-14-8-7-13-27(28)34(38)40-35/h6-9,11,13-19,21-23H,4-5,10,12,20H2,1-3H3.
What are the key properties of 6'-[butan-2-yl(ethyl)amino]-2'-(3,4-dihydro-2H-quinolin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
6'-[butan-2-yl(ethyl)amino]-2'-(3,4-dihydro-2H-quinolin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 530.67 g/mol, XLogP of 7.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-[butan-2-yl(ethyl)amino]-2'-(3,4-dihydro-2H-quinolin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139704941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).