10,10-dimethyl-5-oxo-N-pyridin-3-yl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]-11H-benzo[b]fluorene-2-carboxamide

C29H28N2O6 — CID 146949753

IUPAC10,10-dimethyl-5-oxo-N-pyridin-3-yl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]-11H-benzo[b]fluorene-2-carboxamide
SMILESCC1(C)C2=C(C(=O)c3ccc(OC[C@@H](O)[C@H](O)CO)cc31)c1ccc(C(=O)Nc3cccnc3)cc1C2
InChIInChI=1S/C29H28N2O6/c1-29(2)22-12-19(37-15-25(34)24(33)14-32)6-8-21(22)27(35)26-20-7-5-16(10-17(20)11-23(26)29)28(36)31-18-4-3-9-30-13-18/h3-10,12-13,24-25,32-34H,11,14-15H2,1-2H3,(H,31,36)/t24-,25-/m1/s1
InChIKeyAIMPHZJEFUVTSE-JWQCQUIFSA-N
MW500.55 g/mol
LogP2.91
Rot. Bonds7

About 10,10-dimethyl-5-oxo-N-pyridin-3-yl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]-11H-benzo[b]fluorene-2-carboxamide

10,10-dimethyl-5-oxo-N-pyridin-3-yl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]-11H-benzo[b]fluorene-2-carboxamide (PubChem CID 146949753) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is 10,10-dimethyl-5-oxo-N-pyridin-3-yl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]-11H-benzo[b]fluorene-2-carboxamide.

Molecular Properties

Compound Name10,10-dimethyl-5-oxo-N-pyridin-3-yl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]-11H-benzo[b]fluorene-2-carboxamide
PubChem CID146949753
Molecular FormulaC29H28N2O6
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Name10,10-dimethyl-5-oxo-N-pyridin-3-yl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]-11H-benzo[b]fluorene-2-carboxamide
SMILESCC1(C)C2=C(C(=O)c3ccc(OC[C@@H](O)[C@H](O)CO)cc31)c1ccc(C(=O)Nc3cccnc3)cc1C2
InChIInChI=1S/C29H28N2O6/c1-29(2)22-12-19(37-15-25(34)24(33)14-32)6-8-21(22)27(35)26-20-7-5-16(10-17(20)11-23(26)29)28(36)31-18-4-3-9-30-13-18/h3-10,12-13,24-25,32-34H,11,14-15H2,1-2H3,(H,31,36)/t24-,25-/m1/s1
InChIKeyAIMPHZJEFUVTSE-JWQCQUIFSA-N
XLogP2.91
TPSA128.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-5-oxo-N-pyridin-3-yl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]-11H-benzo[b]fluorene-2-carboxamide?
The IUPAC name of 10,10-dimethyl-5-oxo-N-pyridin-3-yl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]-11H-benzo[b]fluorene-2-carboxamide (CID 146949753) is 10,10-dimethyl-5-oxo-N-pyridin-3-yl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]-11H-benzo[b]fluorene-2-carboxamide.
What is the SMILES notation for 10,10-dimethyl-5-oxo-N-pyridin-3-yl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]-11H-benzo[b]fluorene-2-carboxamide?
The canonical SMILES for 10,10-dimethyl-5-oxo-N-pyridin-3-yl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]-11H-benzo[b]fluorene-2-carboxamide is CC1(C)C2=C(C(=O)c3ccc(OC[C@@H](O)[C@H](O)CO)cc31)c1ccc(C(=O)Nc3cccnc3)cc1C2.
What is the InChIKey of 10,10-dimethyl-5-oxo-N-pyridin-3-yl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]-11H-benzo[b]fluorene-2-carboxamide?
The InChIKey is AIMPHZJEFUVTSE-JWQCQUIFSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-29(2)22-12-19(37-15-25(34)24(33)14-32)6-8-21(22)27(35)26-20-7-5-16(10-17(20)11-23(26)29)28(36)31-18-4-3-9-30-13-18/h3-10,12-13,24-25,32-34H,11,14-15H2,1-2H3,(H,31,36)/t24-,25-/m1/s1.
What are the key properties of 10,10-dimethyl-5-oxo-N-pyridin-3-yl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]-11H-benzo[b]fluorene-2-carboxamide?
10,10-dimethyl-5-oxo-N-pyridin-3-yl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]-11H-benzo[b]fluorene-2-carboxamide has a molecular weight of 500.55 g/mol, XLogP of 2.91, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-5-oxo-N-pyridin-3-yl-8-[(2R,3R)-2,3,4-trihydroxybutoxy]-11H-benzo[b]fluorene-2-carboxamide is sourced from PubChem (CID 146949753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).