N-cyclopentyl-3-[5-[5-[2-(diethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide

C33H39N3O5 — CID 139462277

IUPACN-cyclopentyl-3-[5-[5-[2-(diethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide
SMILESCCN(CC)CCOc1cc(C)cc2c(=O)c3ccc(Oc4ccc(CCC(=O)NC5CCCC5)nc4)cc3oc12
InChIInChI=1S/C33H39N3O5/c1-4-36(5-2)16-17-39-30-19-22(3)18-28-32(38)27-14-13-25(20-29(27)41-33(28)30)40-26-12-10-23(34-21-26)11-15-31(37)35-24-8-6-7-9-24/h10,12-14,18-21,24H,4-9,11,15-17H2,1-3H3,(H,35,37)
InChIKeyKPDPZRBHGXPVCC-UHFFFAOYSA-N
MW557.69 g/mol
LogP6.15
Rot. Bonds12

About N-cyclopentyl-3-[5-[5-[2-(diethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide

N-cyclopentyl-3-[5-[5-[2-(diethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide (PubChem CID 139462277) has the molecular formula C33H39N3O5 and a molecular weight of 557.69 g/mol. Its IUPAC name is N-cyclopentyl-3-[5-[5-[2-(diethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-3-[5-[5-[2-(diethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide
PubChem CID139462277
Molecular FormulaC33H39N3O5
Molecular Weight557.69 g/mol
Exact Mass557.29
IUPAC NameN-cyclopentyl-3-[5-[5-[2-(diethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide
SMILESCCN(CC)CCOc1cc(C)cc2c(=O)c3ccc(Oc4ccc(CCC(=O)NC5CCCC5)nc4)cc3oc12
InChIInChI=1S/C33H39N3O5/c1-4-36(5-2)16-17-39-30-19-22(3)18-28-32(38)27-14-13-25(20-29(27)41-33(28)30)40-26-12-10-23(34-21-26)11-15-31(37)35-24-8-6-7-9-24/h10,12-14,18-21,24H,4-9,11,15-17H2,1-3H3,(H,35,37)
InChIKeyKPDPZRBHGXPVCC-UHFFFAOYSA-N
XLogP6.15
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-cyclopentyl-3-[5-[5-[2-(diethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide?
The IUPAC name of N-cyclopentyl-3-[5-[5-[2-(diethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide (CID 139462277) is N-cyclopentyl-3-[5-[5-[2-(diethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide.
What is the SMILES notation for N-cyclopentyl-3-[5-[5-[2-(diethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide?
The canonical SMILES for N-cyclopentyl-3-[5-[5-[2-(diethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide is CCN(CC)CCOc1cc(C)cc2c(=O)c3ccc(Oc4ccc(CCC(=O)NC5CCCC5)nc4)cc3oc12.
What is the InChIKey of N-cyclopentyl-3-[5-[5-[2-(diethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide?
The InChIKey is KPDPZRBHGXPVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O5/c1-4-36(5-2)16-17-39-30-19-22(3)18-28-32(38)27-14-13-25(20-29(27)41-33(28)30)40-26-12-10-23(34-21-26)11-15-31(37)35-24-8-6-7-9-24/h10,12-14,18-21,24H,4-9,11,15-17H2,1-3H3,(H,35,37).
What are the key properties of N-cyclopentyl-3-[5-[5-[2-(diethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide?
N-cyclopentyl-3-[5-[5-[2-(diethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide has a molecular weight of 557.69 g/mol, XLogP of 6.15, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[5-[5-[2-(diethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide is sourced from PubChem (CID 139462277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).