tert-butyl-[[2-chloro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-5-ylidene]amino]-oxidosulfanium

C21H30ClN3O3S — CID 174004877

IUPACtert-butyl-[[2-chloro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-5-ylidene]amino]-oxidosulfanium
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1nc(Cl)ccc1C2=N[S+]([O-])C(C)(C)C
InChIInChI=1S/C21H30ClN3O3S/c1-19(2,3)28-18(26)25-11-9-21(10-12-25)13-15-14(7-8-16(22)23-15)17(21)24-29(27)20(4,5)6/h7-8H,9-13H2,1-6H3
InChIKeyRIMYMABUXYZROH-UHFFFAOYSA-N
MW440.01 g/mol
LogP4.56
Rot. Bonds1

About tert-butyl-[[2-chloro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-5-ylidene]amino]-oxidosulfanium

tert-butyl-[[2-chloro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-5-ylidene]amino]-oxidosulfanium (PubChem CID 174004877) has the molecular formula C21H30ClN3O3S and a molecular weight of 440.01 g/mol. Its IUPAC name is tert-butyl-[[2-chloro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-5-ylidene]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[2-chloro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-5-ylidene]amino]-oxidosulfanium
PubChem CID174004877
Molecular FormulaC21H30ClN3O3S
Molecular Weight440.01 g/mol
Exact Mass439.17
IUPAC Nametert-butyl-[[2-chloro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-5-ylidene]amino]-oxidosulfanium
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1nc(Cl)ccc1C2=N[S+]([O-])C(C)(C)C
InChIInChI=1S/C21H30ClN3O3S/c1-19(2,3)28-18(26)25-11-9-21(10-12-25)13-15-14(7-8-16(22)23-15)17(21)24-29(27)20(4,5)6/h7-8H,9-13H2,1-6H3
InChIKeyRIMYMABUXYZROH-UHFFFAOYSA-N
XLogP4.56
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.01
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[[6-cyclopropyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium
CID 175753359
tert-butyl-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1H-indole-2,4'-piperidine]-3-ylidene]amino]-oxidosulfanium
CID 175914169
tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate
CID 165153708
tert-butyl 2-chloro-6-silylidenespiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 174038733
tert-butyl (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 169304975
tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 176654489
tert-butyl 4-[(6-chloro-2-ethyl-3-pyridinyl)methyl]-4-methylpiperidine-1-carboxylate
CID 143781185
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-methylspiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 155623250
tert-butyl 3-methyl-5-oxospiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 155388346
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl (1R)-1-(6-chloro-2-pyridinyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate
CID 156736141

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2-chloro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-5-ylidene]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[2-chloro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-5-ylidene]amino]-oxidosulfanium (CID 174004877) is tert-butyl-[[2-chloro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-5-ylidene]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[2-chloro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-5-ylidene]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[2-chloro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-5-ylidene]amino]-oxidosulfanium is CC(C)(C)OC(=O)N1CCC2(CC1)Cc1nc(Cl)ccc1C2=N[S+]([O-])C(C)(C)C.
What is the InChIKey of tert-butyl-[[2-chloro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-5-ylidene]amino]-oxidosulfanium?
The InChIKey is RIMYMABUXYZROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O3S/c1-19(2,3)28-18(26)25-11-9-21(10-12-25)13-15-14(7-8-16(22)23-15)17(21)24-29(27)20(4,5)6/h7-8H,9-13H2,1-6H3.
What are the key properties of tert-butyl-[[2-chloro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-5-ylidene]amino]-oxidosulfanium?
tert-butyl-[[2-chloro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-5-ylidene]amino]-oxidosulfanium has a molecular weight of 440.01 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[2-chloro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-5-ylidene]amino]-oxidosulfanium is sourced from PubChem (CID 174004877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).