5-[6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromen-3-yl]-1,3-dihydrobenzimidazol-2-one

C25H25N3O5 — CID 147617645

IUPAC5-[6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromen-3-yl]-1,3-dihydrobenzimidazol-2-one
SMILESCN(C)CCc1c2c(c3occ(-c4ccc5[nH]c(=O)[nH]c5c4)c(=O)c3c1O)C=CC(C)(C)O2
InChIInChI=1S/C25H25N3O5/c1-25(2)9-7-15-22(33-25)14(8-10-28(3)4)20(29)19-21(30)16(12-32-23(15)19)13-5-6-17-18(11-13)27-24(31)26-17/h5-7,9,11-12,29H,8,10H2,1-4H3,(H2,26,27,31)
InChIKeyGDFXXZLSHLLLNW-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.62
Rot. Bonds4

About 5-[6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromen-3-yl]-1,3-dihydrobenzimidazol-2-one

5-[6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromen-3-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 147617645) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 5-[6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromen-3-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromen-3-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID147617645
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name5-[6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromen-3-yl]-1,3-dihydrobenzimidazol-2-one
SMILESCN(C)CCc1c2c(c3occ(-c4ccc5[nH]c(=O)[nH]c5c4)c(=O)c3c1O)C=CC(C)(C)O2
InChIInChI=1S/C25H25N3O5/c1-25(2)9-7-15-22(33-25)14(8-10-28(3)4)20(29)19-21(30)16(12-32-23(15)19)13-5-6-17-18(11-13)27-24(31)26-17/h5-7,9,11-12,29H,8,10H2,1-4H3,(H2,26,27,31)
InChIKeyGDFXXZLSHLLLNW-UHFFFAOYSA-N
XLogP3.62
TPSA111.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromen-3-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromen-3-yl]-1,3-dihydrobenzimidazol-2-one (CID 147617645) is 5-[6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromen-3-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromen-3-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromen-3-yl]-1,3-dihydrobenzimidazol-2-one is CN(C)CCc1c2c(c3occ(-c4ccc5[nH]c(=O)[nH]c5c4)c(=O)c3c1O)C=CC(C)(C)O2.
What is the InChIKey of 5-[6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromen-3-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is GDFXXZLSHLLLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-25(2)9-7-15-22(33-25)14(8-10-28(3)4)20(29)19-21(30)16(12-32-23(15)19)13-5-6-17-18(11-13)27-24(31)26-17/h5-7,9,11-12,29H,8,10H2,1-4H3,(H2,26,27,31).
What are the key properties of 5-[6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromen-3-yl]-1,3-dihydrobenzimidazol-2-one?
5-[6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromen-3-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 447.49 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromen-3-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 147617645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).