tert-butyl (4R,7S)-13-methoxy-4-methyl-16-methylsulfanyl-9-oxa-2,5,12,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

C20H27N5O4S — CID 174038773

IUPACtert-butyl (4R,7S)-13-methoxy-4-methyl-16-methylsulfanyl-9-oxa-2,5,12,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
SMILESCOc1ncc2c3c(nc(SC)nc13)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@H]1CO2
InChIInChI=1S/C20H27N5O4S/c1-11-8-25-12(9-24(11)19(26)29-20(2,3)4)10-28-13-7-21-17(27-5)15-14(13)16(25)23-18(22-15)30-6/h7,11-12H,8-10H2,1-6H3/t11-,12+/m1/s1
InChIKeySQXFYGFURFUEDW-NEPJUHHUSA-N
MW433.53 g/mol
LogP2.96
Rot. Bonds2

About tert-butyl (4R,7S)-13-methoxy-4-methyl-16-methylsulfanyl-9-oxa-2,5,12,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

tert-butyl (4R,7S)-13-methoxy-4-methyl-16-methylsulfanyl-9-oxa-2,5,12,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (PubChem CID 174038773) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is tert-butyl (4R,7S)-13-methoxy-4-methyl-16-methylsulfanyl-9-oxa-2,5,12,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,7S)-13-methoxy-4-methyl-16-methylsulfanyl-9-oxa-2,5,12,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
PubChem CID174038773
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Nametert-butyl (4R,7S)-13-methoxy-4-methyl-16-methylsulfanyl-9-oxa-2,5,12,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
SMILESCOc1ncc2c3c(nc(SC)nc13)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@H]1CO2
InChIInChI=1S/C20H27N5O4S/c1-11-8-25-12(9-24(11)19(26)29-20(2,3)4)10-28-13-7-21-17(27-5)15-14(13)16(25)23-18(22-15)30-6/h7,11-12H,8-10H2,1-6H3/t11-,12+/m1/s1
InChIKeySQXFYGFURFUEDW-NEPJUHHUSA-N
XLogP2.96
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (4R,7S)-13-methoxy-4-methyl-16-methylsulfanyl-9-oxa-2,5,12,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate with MolForge

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Related Compounds

tert-butyl (4R,7R)-15-bromo-16-chloro-4,14-dimethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 138721675
tert-butyl 3-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164889494
tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 167242384
tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 162766371
tert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate
CID 164920599
tert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 86329117
tert-butyl (2R,5R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 164854860
tert-butyl (2R,5S)-4-(7-bromo-2-chloro-8-fluoro-6-methoxyquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 164903721
(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
CID 138678872
tert-butyl 2,5-dimethyl-4-(3-methyl-1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carboxylate
CID 175580862
6-[(2R,5R)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67514233
tert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175580598

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S)-13-methoxy-4-methyl-16-methylsulfanyl-9-oxa-2,5,12,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The IUPAC name of tert-butyl (4R,7S)-13-methoxy-4-methyl-16-methylsulfanyl-9-oxa-2,5,12,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (CID 174038773) is tert-butyl (4R,7S)-13-methoxy-4-methyl-16-methylsulfanyl-9-oxa-2,5,12,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl (4R,7S)-13-methoxy-4-methyl-16-methylsulfanyl-9-oxa-2,5,12,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl (4R,7S)-13-methoxy-4-methyl-16-methylsulfanyl-9-oxa-2,5,12,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is COc1ncc2c3c(nc(SC)nc13)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@H]1CO2.
What is the InChIKey of tert-butyl (4R,7S)-13-methoxy-4-methyl-16-methylsulfanyl-9-oxa-2,5,12,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The InChIKey is SQXFYGFURFUEDW-NEPJUHHUSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-11-8-25-12(9-24(11)19(26)29-20(2,3)4)10-28-13-7-21-17(27-5)15-14(13)16(25)23-18(22-15)30-6/h7,11-12H,8-10H2,1-6H3/t11-,12+/m1/s1.
What are the key properties of tert-butyl (4R,7S)-13-methoxy-4-methyl-16-methylsulfanyl-9-oxa-2,5,12,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
tert-butyl (4R,7S)-13-methoxy-4-methyl-16-methylsulfanyl-9-oxa-2,5,12,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7S)-13-methoxy-4-methyl-16-methylsulfanyl-9-oxa-2,5,12,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is sourced from PubChem (CID 174038773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).