(1-methylcyclopropyl) 2-[3-[3,5-difluoro-4-(3-oxopiperazine-1-carbonyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate

C27H35F2N3O5 — CID 76683506

IUPAC(1-methylcyclopropyl) 2-[3-[3,5-difluoro-4-(3-oxopiperazine-1-carbonyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CCC3(CC2)CC(CCCOc2cc(F)c(C(=O)N4CCNC(=O)C4)c(F)c2)C3)CC1
InChIInChI=1S/C27H35F2N3O5/c1-26(4-5-26)37-25(35)31-9-6-27(7-10-31)15-18(16-27)3-2-12-36-19-13-20(28)23(21(29)14-19)24(34)32-11-8-30-22(33)17-32/h13-14,18H,2-12,15-17H2,1H3,(H,30,33)
InChIKeyOWQDJAVXHQEZAD-UHFFFAOYSA-N
MW519.59 g/mol
LogP3.88
Rot. Bonds7

About (1-methylcyclopropyl) 2-[3-[3,5-difluoro-4-(3-oxopiperazine-1-carbonyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate

(1-methylcyclopropyl) 2-[3-[3,5-difluoro-4-(3-oxopiperazine-1-carbonyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 76683506) has the molecular formula C27H35F2N3O5 and a molecular weight of 519.59 g/mol. Its IUPAC name is (1-methylcyclopropyl) 2-[3-[3,5-difluoro-4-(3-oxopiperazine-1-carbonyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 2-[3-[3,5-difluoro-4-(3-oxopiperazine-1-carbonyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID76683506
Molecular FormulaC27H35F2N3O5
Molecular Weight519.59 g/mol
Exact Mass519.25
IUPAC Name(1-methylcyclopropyl) 2-[3-[3,5-difluoro-4-(3-oxopiperazine-1-carbonyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CCC3(CC2)CC(CCCOc2cc(F)c(C(=O)N4CCNC(=O)C4)c(F)c2)C3)CC1
InChIInChI=1S/C27H35F2N3O5/c1-26(4-5-26)37-25(35)31-9-6-27(7-10-31)15-18(16-27)3-2-12-36-19-13-20(28)23(21(29)14-19)24(34)32-11-8-30-22(33)17-32/h13-14,18H,2-12,15-17H2,1H3,(H,30,33)
InChIKeyOWQDJAVXHQEZAD-UHFFFAOYSA-N
XLogP3.88
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1-methylcyclopropyl) 2-[3-[3,5-difluoro-4-(3-oxopiperazine-1-carbonyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate 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

2-fluoro-4-[3-[7-(1-methylcyclopropanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]propoxy]benzoic acid
CID 71135984
propan-2-yl 2-[3-[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 76684030
tert-butyl 4-[3-[4-(ethylcarbamoyl)-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate
CID 59234081
4-(3-bromo-4-fluorobenzoyl)piperazin-2-one
CID 103706381
tert-butyl 4-[3-[4-[ethyl(hydroxy)carbamoyl]-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate
CID 87261464
(1-methylcyclopropyl) 4-[3-[[2-(2-methyloxathiaphosphiran-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propyl]piperidine-1-carboxylate
CID 143733319
[2-fluoro-4-(3-piperidin-4-ylpropoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71219283
9-(2,6-difluoro-4-methoxybenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72935399
4-(2-hydroxy-5-methoxybenzoyl)piperazin-2-one
CID 60718067
4-[3-(2-methylpropoxy)benzoyl]piperazin-2-one
CID 60645920
4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one
CID 43215729
4-(4-bromo-2-fluorobenzoyl)piperazin-2-one
CID 24701148

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 2-[3-[3,5-difluoro-4-(3-oxopiperazine-1-carbonyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 2-[3-[3,5-difluoro-4-(3-oxopiperazine-1-carbonyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 76683506) is (1-methylcyclopropyl) 2-[3-[3,5-difluoro-4-(3-oxopiperazine-1-carbonyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 2-[3-[3,5-difluoro-4-(3-oxopiperazine-1-carbonyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 2-[3-[3,5-difluoro-4-(3-oxopiperazine-1-carbonyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate is CC1(OC(=O)N2CCC3(CC2)CC(CCCOc2cc(F)c(C(=O)N4CCNC(=O)C4)c(F)c2)C3)CC1.
What is the InChIKey of (1-methylcyclopropyl) 2-[3-[3,5-difluoro-4-(3-oxopiperazine-1-carbonyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is OWQDJAVXHQEZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N3O5/c1-26(4-5-26)37-25(35)31-9-6-27(7-10-31)15-18(16-27)3-2-12-36-19-13-20(28)23(21(29)14-19)24(34)32-11-8-30-22(33)17-32/h13-14,18H,2-12,15-17H2,1H3,(H,30,33).
What are the key properties of (1-methylcyclopropyl) 2-[3-[3,5-difluoro-4-(3-oxopiperazine-1-carbonyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
(1-methylcyclopropyl) 2-[3-[3,5-difluoro-4-(3-oxopiperazine-1-carbonyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 519.59 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 2-[3-[3,5-difluoro-4-(3-oxopiperazine-1-carbonyl)phenoxy]propyl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 76683506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).