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

C73H89N7O14 — CID 160796076

IUPACcyclopentanamine;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
SMILESC.Cc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CCC(=O)NC5CCCC5)nc4)ccc3c(=O)c2c1.Cc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CCCOC=O)nc4)ccc3c(=O)c2c1.NC1CCCC1.O=COCCCc1ccc(O)cn1
InChIInChI=1S/C31H35N3O5.C27H28N2O6.C9H11NO3.C5H11N.CH4/c1-20-16-26-30(36)25-12-11-23(18-27(25)39-31(26)28(17-20)37-15-14-34(2)3)38-24-10-8-21(32-19-24)9-13-29(35)33-22-6-4-5-7-22;1-18-13-23-26(31)22-9-8-20(34-21-7-6-19(28-16-21)5-4-11-32-17-30)15-24(22)35-27(23)25(14-18)33-12-10-29(2)3;11-7-13-5-1-2-8-3-4-9(12)6-10-8;6-5-3-1-2-4-5;/h8,10-12,16-19,22H,4-7,9,13-15H2,1-3H3,(H,33,35);6-9,13-17H,4-5,10-12H2,1-3H3;3-4,6-7,12H,1-2,5H2;5H,1-4,6H2;1H4
InChIKeySCLQFPFWFQHTIR-UHFFFAOYSA-N
MW1288.55 g/mol
LogP12.28
Rot. Bonds26

About 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

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 (PubChem CID 160796076) has the molecular formula C73H89N7O14 and a molecular weight of 1288.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclopentanamine;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
PubChem CID160796076
Molecular FormulaC73H89N7O14
Molecular Weight1288.55 g/mol
Exact Mass1287.65
IUPAC Namecyclopentanamine;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
SMILESC.Cc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CCC(=O)NC5CCCC5)nc4)ccc3c(=O)c2c1.Cc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CCCOC=O)nc4)ccc3c(=O)c2c1.NC1CCCC1.O=COCCCc1ccc(O)cn1
InChIInChI=1S/C31H35N3O5.C27H28N2O6.C9H11NO3.C5H11N.CH4/c1-20-16-26-30(36)25-12-11-23(18-27(25)39-31(26)28(17-20)37-15-14-34(2)3)38-24-10-8-21(32-19-24)9-13-29(35)33-22-6-4-5-7-22;1-18-13-23-26(31)22-9-8-20(34-21-7-6-19(28-16-21)5-4-11-32-17-30)15-24(22)35-27(23)25(14-18)33-12-10-29(2)3;11-7-13-5-1-2-8-3-4-9(12)6-10-8;6-5-3-1-2-4-5;/h8,10-12,16-19,22H,4-7,9,13-15H2,1-3H3,(H,33,35);6-9,13-17H,4-5,10-12H2,1-3H3;3-4,6-7,12H,1-2,5H2;5H,1-4,6H2;1H4
InChIKeySCLQFPFWFQHTIR-UHFFFAOYSA-N
XLogP12.28
TPSA270.44 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001288.55
LogP ≤ 512.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.Cc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CCC(=O)NC5CCCC5)nc4)ccc3c(=O)c2c1.Cc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CCCOC=O)nc4)ccc3c(=O)c2c1.NC1CCCC1.O=COCCCc1ccc(O)cn1.
What is the InChIKey of 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?
The InChIKey is SCLQFPFWFQHTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5.C27H28N2O6.C9H11NO3.C5H11N.CH4/c1-20-16-26-30(36)25-12-11-23(18-27(25)39-31(26)28(17-20)37-15-14-34(2)3)38-24-10-8-21(32-19-24)9-13-29(35)33-22-6-4-5-7-22;1-18-13-23-26(31)22-9-8-20(34-21-7-6-19(28-16-21)5-4-11-32-17-30)15-24(22)35-27(23)25(14-18)33-12-10-29(2)3;11-7-13-5-1-2-8-3-4-9(12)6-10-8;6-5-3-1-2-4-5;/h8,10-12,16-19,22H,4-7,9,13-15H2,1-3H3,(H,33,35);6-9,13-17H,4-5,10-12H2,1-3H3;3-4,6-7,12H,1-2,5H2;5H,1-4,6H2;1H4.
What are the key properties of 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?
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 has a molecular weight of 1288.55 g/mol, XLogP of 12.28, 26 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160796076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).