2-[(9-ethyl-9,15-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide

C26H27N5O3S — CID 20896973

IUPAC2-[(9-ethyl-9,15-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCCC1(C)Cc2ccccc2-c2nc3n(C)nc(SCC(=O)Nc4cccc(OC)c4)n3c(=O)c21
InChIInChI=1S/C26H27N5O3S/c1-5-26(2)14-16-9-6-7-12-19(16)22-21(26)23(33)31-24(28-22)30(3)29-25(31)35-15-20(32)27-17-10-8-11-18(13-17)34-4/h6-13H,5,14-15H2,1-4H3,(H,27,32)
InChIKeyROMVQONUSDSANQ-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.06
Rot. Bonds6

About 2-[(9-ethyl-9,15-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide

2-[(9-ethyl-9,15-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 20896973) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[(9-ethyl-9,15-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(9-ethyl-9,15-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID20896973
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name2-[(9-ethyl-9,15-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCCC1(C)Cc2ccccc2-c2nc3n(C)nc(SCC(=O)Nc4cccc(OC)c4)n3c(=O)c21
InChIInChI=1S/C26H27N5O3S/c1-5-26(2)14-16-9-6-7-12-19(16)22-21(26)23(33)31-24(28-22)30(3)29-25(31)35-15-20(32)27-17-10-8-11-18(13-17)34-4/h6-13H,5,14-15H2,1-4H3,(H,27,32)
InChIKeyROMVQONUSDSANQ-UHFFFAOYSA-N
XLogP4.06
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(9-ethyl-9,15-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide with MolForge

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Related Compounds

N-(3-chlorophenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide
CID 20896969
2-[[(9S)-9-ethyl-9-methyl-11-oxo-15-propan-2-yl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]-N-phenylacetamide
CID 92500121
2-(9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-phenylacetamide
CID 20896927
9-ethyl-9,15-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 20896944
2-[(15-ethyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 45133294
N-(4-chlorophenyl)-2-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1492109
N-(4-chlorophenyl)-2-[[(5R)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1492110
N-(4-chlorophenyl)-2-[(9S)-9-ethyl-9-methyl-13-methylsulfanyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide
CID 51551120
ethyl 2-[[(9S)-15-benzyl-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate
CID 51551205
N-benzyl-2-[(9S)-9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide
CID 51551101
ethyl 2-[9-ethyl-9-methyl-13-(2-methylprop-2-enylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate
CID 45133228
(9S)-9-ethyl-9-methyl-15-(2-methylpropyl)-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 51551192

Frequently Asked Questions

What is the IUPAC name of 2-[(9-ethyl-9,15-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[(9-ethyl-9,15-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 20896973) is 2-[(9-ethyl-9,15-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(9-ethyl-9,15-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(9-ethyl-9,15-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide is CCC1(C)Cc2ccccc2-c2nc3n(C)nc(SCC(=O)Nc4cccc(OC)c4)n3c(=O)c21.
What is the InChIKey of 2-[(9-ethyl-9,15-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is ROMVQONUSDSANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-5-26(2)14-16-9-6-7-12-19(16)22-21(26)23(33)31-24(28-22)30(3)29-25(31)35-15-20(32)27-17-10-8-11-18(13-17)34-4/h6-13H,5,14-15H2,1-4H3,(H,27,32).
What are the key properties of 2-[(9-ethyl-9,15-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[(9-ethyl-9,15-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 489.60 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-ethyl-9,15-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 20896973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).