tert-butyl 3-[1-[2-(methoxymethoxy)-4-methylphenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine-4-carbonyl]piperidine-1-carboxylate

C27H35N3O5 — CID 170226604

IUPACtert-butyl 3-[1-[2-(methoxymethoxy)-4-methylphenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine-4-carbonyl]piperidine-1-carboxylate
SMILESCOCOc1cc(C)ccc1-c1nnc(C(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c2c1CCC2
InChIInChI=1S/C27H35N3O5/c1-17-11-12-21(22(14-17)34-16-33-5)23-19-9-6-10-20(19)24(29-28-23)25(31)18-8-7-13-30(15-18)26(32)35-27(2,3)4/h11-12,14,18H,6-10,13,15-16H2,1-5H3
InChIKeyHOXGTKMRLGDKEN-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.75
Rot. Bonds6

About tert-butyl 3-[1-[2-(methoxymethoxy)-4-methylphenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine-4-carbonyl]piperidine-1-carboxylate

tert-butyl 3-[1-[2-(methoxymethoxy)-4-methylphenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine-4-carbonyl]piperidine-1-carboxylate (PubChem CID 170226604) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is tert-butyl 3-[1-[2-(methoxymethoxy)-4-methylphenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine-4-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[2-(methoxymethoxy)-4-methylphenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine-4-carbonyl]piperidine-1-carboxylate
PubChem CID170226604
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Nametert-butyl 3-[1-[2-(methoxymethoxy)-4-methylphenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine-4-carbonyl]piperidine-1-carboxylate
SMILESCOCOc1cc(C)ccc1-c1nnc(C(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c2c1CCC2
InChIInChI=1S/C27H35N3O5/c1-17-11-12-21(22(14-17)34-16-33-5)23-19-9-6-10-20(19)24(29-28-23)25(31)18-8-7-13-30(15-18)26(32)35-27(2,3)4/h11-12,14,18H,6-10,13,15-16H2,1-5H3
InChIKeyHOXGTKMRLGDKEN-UHFFFAOYSA-N
XLogP4.75
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 166151367
tert-butyl 3-[6-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyridazine-3-carbonyl]piperidine-1-carboxylate
CID 170226436
tert-butyl (3R)-3-[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate
CID 170226419
tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
CID 122200685
tert-butyl 3-(4-methoxy-3-methylbenzoyl)piperidine-1-carboxylate
CID 122359770
tert-butyl 3-[hydroxy-[6-(2-methoxy-4-methylphenyl)-5-methylpyridazin-3-yl]methyl]azepane-1-carboxylate
CID 170226535
tert-butyl (3R)-3-[[1-(2-methoxy-4-methylphenyl)pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 166151316
tert-butyl (3R)-3-[[7-cyclopropyl-4-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151209
tert-butyl (3R)-3-[[1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 171852329
tert-butyl (3R)-3-[[7-(2-methoxy-4-methylphenyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151393
tert-butyl (3R)-3-[[4-(2-methoxy-4-methylphenyl)-7-(trifluoromethyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151325
tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate
CID 166513835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[2-(methoxymethoxy)-4-methylphenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine-4-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[2-(methoxymethoxy)-4-methylphenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine-4-carbonyl]piperidine-1-carboxylate (CID 170226604) is tert-butyl 3-[1-[2-(methoxymethoxy)-4-methylphenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine-4-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[2-(methoxymethoxy)-4-methylphenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine-4-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[2-(methoxymethoxy)-4-methylphenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine-4-carbonyl]piperidine-1-carboxylate is COCOc1cc(C)ccc1-c1nnc(C(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c2c1CCC2.
What is the InChIKey of tert-butyl 3-[1-[2-(methoxymethoxy)-4-methylphenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine-4-carbonyl]piperidine-1-carboxylate?
The InChIKey is HOXGTKMRLGDKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-17-11-12-21(22(14-17)34-16-33-5)23-19-9-6-10-20(19)24(29-28-23)25(31)18-8-7-13-30(15-18)26(32)35-27(2,3)4/h11-12,14,18H,6-10,13,15-16H2,1-5H3.
What are the key properties of tert-butyl 3-[1-[2-(methoxymethoxy)-4-methylphenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine-4-carbonyl]piperidine-1-carboxylate?
tert-butyl 3-[1-[2-(methoxymethoxy)-4-methylphenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine-4-carbonyl]piperidine-1-carboxylate has a molecular weight of 481.59 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[2-(methoxymethoxy)-4-methylphenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine-4-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 170226604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).