tert-butyl 4-chloro-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate

C20H22ClN5O3 — CID 59558625

IUPACtert-butyl 4-chloro-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)Cn1nc3c(c1C(=O)N2)CCc1cnc(Cl)cc1-3
InChIInChI=1S/C20H22ClN5O3/c1-19(2,3)29-18(28)25-8-20(9-25)10-26-16(17(27)23-20)12-5-4-11-7-22-14(21)6-13(11)15(12)24-26/h6-7H,4-5,8-10H2,1-3H3,(H,23,27)
InChIKeyXKXMRWNRPSOUMK-UHFFFAOYSA-N
MW415.88 g/mol
LogP2.43
Rot. Bonds

About tert-butyl 4-chloro-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate

tert-butyl 4-chloro-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate (PubChem CID 59558625) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is tert-butyl 4-chloro-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate
PubChem CID59558625
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Nametert-butyl 4-chloro-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)Cn1nc3c(c1C(=O)N2)CCc1cnc(Cl)cc1-3
InChIInChI=1S/C20H22ClN5O3/c1-19(2,3)29-18(28)25-8-20(9-25)10-26-16(17(27)23-20)12-5-4-11-7-22-14(21)6-13(11)15(12)24-26/h6-7H,4-5,8-10H2,1-3H3,(H,23,27)
InChIKeyXKXMRWNRPSOUMK-UHFFFAOYSA-N
XLogP2.43
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-chloro-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-(2-methoxyethoxy)-3-pyridinyl]-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate;4-[5-(2-methoxyethoxy)-3-pyridinyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one
CID 160649667
CID 59558446
CID 59558446
tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate
CID 59558571
CID 158643239
CID 158643239
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;4-(3-fluorophenyl)spiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one
CID 161229974
tert-butyl 4-chloro-12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;1',17-dimethyl-4-(6-propan-2-yloxy-3-pyridinyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 157071595
tert-butyl 4-(3-methoxyphenyl)-17-methyl-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;tert-butyl 4-(3-methoxyphenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate
CID 160551578
tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;4-(3-fluorophenyl)spiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 158742258
8-chloro-4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylic acid
CID 143745769
tert-butyl 2-oxo-1,7-diazaspiro[4.4]nonane-7-carboxylate
CID 56973607
tert-butyl 4-(2-methyl-4,5-dihydrobenzo[g]indazol-3-yl)piperazine-1-carboxylate
CID 18706819

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate?
The IUPAC name of tert-butyl 4-chloro-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate (CID 59558625) is tert-butyl 4-chloro-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)Cn1nc3c(c1C(=O)N2)CCc1cnc(Cl)cc1-3.
What is the InChIKey of tert-butyl 4-chloro-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate?
The InChIKey is XKXMRWNRPSOUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-19(2,3)29-18(28)25-8-20(9-25)10-26-16(17(27)23-20)12-5-4-11-7-22-14(21)6-13(11)15(12)24-26/h6-7H,4-5,8-10H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl 4-chloro-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate?
tert-butyl 4-chloro-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate has a molecular weight of 415.88 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 59558625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).