3-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthene-3-carbonyl]-2-pyridinyl]-N-pyridin-3-ylpropanamide

C32H30N4O5 — CID 139481118

IUPAC3-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthene-3-carbonyl]-2-pyridinyl]-N-pyridin-3-ylpropanamide
SMILESCc1cc(OCCN(C)C)c2oc3cc(C(=O)c4ccc(CCC(=O)Nc5cccnc5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C32H30N4O5/c1-20-15-26-31(39)25-10-7-21(17-27(25)41-32(26)28(16-20)40-14-13-36(2)3)30(38)22-6-8-23(34-18-22)9-11-29(37)35-24-5-4-12-33-19-24/h4-8,10,12,15-19H,9,11,13-14H2,1-3H3,(H,35,37)
InChIKeyDCYIRNUKMQBBCT-UHFFFAOYSA-N
MW550.62 g/mol
LogP4.79
Rot. Bonds10

About 3-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthene-3-carbonyl]-2-pyridinyl]-N-pyridin-3-ylpropanamide

3-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthene-3-carbonyl]-2-pyridinyl]-N-pyridin-3-ylpropanamide (PubChem CID 139481118) has the molecular formula C32H30N4O5 and a molecular weight of 550.62 g/mol. Its IUPAC name is 3-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthene-3-carbonyl]-2-pyridinyl]-N-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name3-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthene-3-carbonyl]-2-pyridinyl]-N-pyridin-3-ylpropanamide
PubChem CID139481118
Molecular FormulaC32H30N4O5
Molecular Weight550.62 g/mol
Exact Mass550.22
IUPAC Name3-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthene-3-carbonyl]-2-pyridinyl]-N-pyridin-3-ylpropanamide
SMILESCc1cc(OCCN(C)C)c2oc3cc(C(=O)c4ccc(CCC(=O)Nc5cccnc5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C32H30N4O5/c1-20-15-26-31(39)25-10-7-21(17-27(25)41-32(26)28(16-20)40-14-13-36(2)3)30(38)22-6-8-23(34-18-22)9-11-29(37)35-24-5-4-12-33-19-24/h4-8,10,12,15-19H,9,11,13-14H2,1-3H3,(H,35,37)
InChIKeyDCYIRNUKMQBBCT-UHFFFAOYSA-N
XLogP4.79
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthene-3-carbonyl]-2-pyridinyl]-N-pyridin-3-ylpropanamide?
The IUPAC name of 3-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthene-3-carbonyl]-2-pyridinyl]-N-pyridin-3-ylpropanamide (CID 139481118) is 3-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthene-3-carbonyl]-2-pyridinyl]-N-pyridin-3-ylpropanamide.
What is the SMILES notation for 3-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthene-3-carbonyl]-2-pyridinyl]-N-pyridin-3-ylpropanamide?
The canonical SMILES for 3-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthene-3-carbonyl]-2-pyridinyl]-N-pyridin-3-ylpropanamide is Cc1cc(OCCN(C)C)c2oc3cc(C(=O)c4ccc(CCC(=O)Nc5cccnc5)nc4)ccc3c(=O)c2c1.
What is the InChIKey of 3-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthene-3-carbonyl]-2-pyridinyl]-N-pyridin-3-ylpropanamide?
The InChIKey is DCYIRNUKMQBBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O5/c1-20-15-26-31(39)25-10-7-21(17-27(25)41-32(26)28(16-20)40-14-13-36(2)3)30(38)22-6-8-23(34-18-22)9-11-29(37)35-24-5-4-12-33-19-24/h4-8,10,12,15-19H,9,11,13-14H2,1-3H3,(H,35,37).
What are the key properties of 3-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthene-3-carbonyl]-2-pyridinyl]-N-pyridin-3-ylpropanamide?
3-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthene-3-carbonyl]-2-pyridinyl]-N-pyridin-3-ylpropanamide has a molecular weight of 550.62 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthene-3-carbonyl]-2-pyridinyl]-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 139481118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).