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'}

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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).