N-cyclopentyl-3-[5-[7-methyl-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide

C33H37N3O5 — CID 139462467

IUPACN-cyclopentyl-3-[5-[7-methyl-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide
SMILESCc1cc(OC[C@H]2CCCN2C)c2oc3cc(Oc4ccc(CCC(=O)NC5CCCC5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C33H37N3O5/c1-21-16-28-32(38)27-13-12-25(18-29(27)41-33(28)30(17-21)39-20-24-8-5-15-36(24)2)40-26-11-9-22(34-19-26)10-14-31(37)35-23-6-3-4-7-23/h9,11-13,16-19,23-24H,3-8,10,14-15,20H2,1-2H3,(H,35,37)/t24-/m1/s1
InChIKeyPIFYQUSHIAJPQO-XMMPIXPASA-N
MW555.68 g/mol
LogP5.91
Rot. Bonds9

About N-cyclopentyl-3-[5-[7-methyl-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide

N-cyclopentyl-3-[5-[7-methyl-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide (PubChem CID 139462467) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is N-cyclopentyl-3-[5-[7-methyl-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-3-[5-[7-methyl-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide
PubChem CID139462467
Molecular FormulaC33H37N3O5
Molecular Weight555.68 g/mol
Exact Mass555.27
IUPAC NameN-cyclopentyl-3-[5-[7-methyl-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide
SMILESCc1cc(OC[C@H]2CCCN2C)c2oc3cc(Oc4ccc(CCC(=O)NC5CCCC5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C33H37N3O5/c1-21-16-28-32(38)27-13-12-25(18-29(27)41-33(28)30(17-21)39-20-24-8-5-15-36(24)2)40-26-11-9-22(34-19-26)10-14-31(37)35-23-6-3-4-7-23/h9,11-13,16-19,23-24H,3-8,10,14-15,20H2,1-2H3,(H,35,37)/t24-/m1/s1
InChIKeyPIFYQUSHIAJPQO-XMMPIXPASA-N
XLogP5.91
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 55.91
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-[7-methyl-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide?
The IUPAC name of N-cyclopentyl-3-[5-[7-methyl-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide (CID 139462467) is N-cyclopentyl-3-[5-[7-methyl-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide.
What is the SMILES notation for N-cyclopentyl-3-[5-[7-methyl-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide?
The canonical SMILES for N-cyclopentyl-3-[5-[7-methyl-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide is Cc1cc(OC[C@H]2CCCN2C)c2oc3cc(Oc4ccc(CCC(=O)NC5CCCC5)nc4)ccc3c(=O)c2c1.
What is the InChIKey of N-cyclopentyl-3-[5-[7-methyl-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide?
The InChIKey is PIFYQUSHIAJPQO-XMMPIXPASA-N. The full InChI is InChI=1S/C33H37N3O5/c1-21-16-28-32(38)27-13-12-25(18-29(27)41-33(28)30(17-21)39-20-24-8-5-15-36(24)2)40-26-11-9-22(34-19-26)10-14-31(37)35-23-6-3-4-7-23/h9,11-13,16-19,23-24H,3-8,10,14-15,20H2,1-2H3,(H,35,37)/t24-/m1/s1.
What are the key properties of N-cyclopentyl-3-[5-[7-methyl-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide?
N-cyclopentyl-3-[5-[7-methyl-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide has a molecular weight of 555.68 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[5-[7-methyl-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide is sourced from PubChem (CID 139462467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).