N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide

C37H46N4O5 — CID 139462412

IUPACN-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide
SMILESCc1cc(OCCCN2CCN(C(C)C)CC2)c2oc3cc(Oc4ccc(CCC(=O)NC5CCCC5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C37H46N4O5/c1-25(2)41-18-16-40(17-19-41)15-6-20-44-34-22-26(3)21-32-36(43)31-13-12-29(23-33(31)46-37(32)34)45-30-11-9-27(38-24-30)10-14-35(42)39-28-7-4-5-8-28/h9,11-13,21-25,28H,4-8,10,14-20H2,1-3H3,(H,39,42)
InChIKeyAASWURPCYTVOKF-UHFFFAOYSA-N
MW626.80 g/mol
LogP6.23
Rot. Bonds12

About N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide

N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide (PubChem CID 139462412) has the molecular formula C37H46N4O5 and a molecular weight of 626.80 g/mol. Its IUPAC name is N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide
PubChem CID139462412
Molecular FormulaC37H46N4O5
Molecular Weight626.80 g/mol
Exact Mass626.35
IUPAC NameN-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide
SMILESCc1cc(OCCCN2CCN(C(C)C)CC2)c2oc3cc(Oc4ccc(CCC(=O)NC5CCCC5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C37H46N4O5/c1-25(2)41-18-16-40(17-19-41)15-6-20-44-34-22-26(3)21-32-36(43)31-13-12-29(23-33(31)46-37(32)34)45-30-11-9-27(38-24-30)10-14-35(42)39-28-7-4-5-8-28/h9,11-13,21-25,28H,4-8,10,14-20H2,1-3H3,(H,39,42)
InChIKeyAASWURPCYTVOKF-UHFFFAOYSA-N
XLogP6.23
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopentyl-3-[5-[7-methyl-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide
CID 139462257
N-cyclopentyl-3-[5-[7-methyl-5-[(1-methylpyrrolidin-2-yl)methoxy]-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide
CID 139462366
N-cyclopentyl-3-[5-[7-methyl-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide
CID 139462467
cyclopentanamine;N-cyclopentyl-3-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propanamide;3-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]propyl formate;3-(5-hydroxy-2-pyridinyl)propyl formate;methane
CID 160796076
6-bromo-2-methyl-4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-9-one
CID 139462456
4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-pyridinyl]oxy]xanthen-9-one
CID 139462487
[2-(cyclopentylamino)-2-oxoethyl] N-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]carbamate
CID 139462460
4-(4-bromobutoxy)-2-methyl-6-phenoxyxanthen-9-one
CID 139462426
4-[2-(dimethylamino)ethoxy]-2-methyl-6-pyridin-3-yloxyxanthen-9-one
CID 139462391
2-(4-methyl-2-oxochromen-7-yl)oxy-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 17447722
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 55690999
4-tert-butyl-N-[1-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropyl]piperidin-4-yl]benzamide
CID 20539723

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide?
The IUPAC name of N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide (CID 139462412) is N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide.
What is the SMILES notation for N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide?
The canonical SMILES for N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide is Cc1cc(OCCCN2CCN(C(C)C)CC2)c2oc3cc(Oc4ccc(CCC(=O)NC5CCCC5)nc4)ccc3c(=O)c2c1.
What is the InChIKey of N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide?
The InChIKey is AASWURPCYTVOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O5/c1-25(2)41-18-16-40(17-19-41)15-6-20-44-34-22-26(3)21-32-36(43)31-13-12-29(23-33(31)46-37(32)34)45-30-11-9-27(38-24-30)10-14-35(42)39-28-7-4-5-8-28/h9,11-13,21-25,28H,4-8,10,14-20H2,1-3H3,(H,39,42).
What are the key properties of N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide?
N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide has a molecular weight of 626.80 g/mol, XLogP of 6.23, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide is sourced from PubChem (CID 139462412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).