N-(13-methoxy-18-methylsulfanyl-19-oxo-4,11-diazapentacyclo[12.10.0.03,12.05,10.015,21]tetracosa-1,3,5,7,9,11,13,15,17,20-decaen-22-yl)acetamide

C26H23N3O3S — CID 4035283

IUPACN-(13-methoxy-18-methylsulfanyl-19-oxo-4,11-diazapentacyclo[12.10.0.03,12.05,10.015,21]tetracosa-1,3,5,7,9,11,13,15,17,20-decaen-22-yl)acetamide
SMILESCOc1c2c(cc3nc4ccccc4nc13)CCC(NC(C)=O)c1cc(=O)c(SC)ccc1-2
InChIInChI=1S/C26H23N3O3S/c1-14(30)27-18-10-8-15-12-21-25(29-20-7-5-4-6-19(20)28-21)26(32-2)24(15)16-9-11-23(33-3)22(31)13-17(16)18/h4-7,9,11-13,18H,8,10H2,1-3H3,(H,27,30)
InChIKeyISDVTNLHLWJWPY-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.66
Rot. Bonds3

About N-(13-methoxy-18-methylsulfanyl-19-oxo-4,11-diazapentacyclo[12.10.0.03,12.05,10.015,21]tetracosa-1,3,5,7,9,11,13,15,17,20-decaen-22-yl)acetamide

N-(13-methoxy-18-methylsulfanyl-19-oxo-4,11-diazapentacyclo[12.10.0.03,12.05,10.015,21]tetracosa-1,3,5,7,9,11,13,15,17,20-decaen-22-yl)acetamide (PubChem CID 4035283) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-(13-methoxy-18-methylsulfanyl-19-oxo-4,11-diazapentacyclo[12.10.0.03,12.05,10.015,21]tetracosa-1,3,5,7,9,11,13,15,17,20-decaen-22-yl)acetamide.

Molecular Properties

Compound NameN-(13-methoxy-18-methylsulfanyl-19-oxo-4,11-diazapentacyclo[12.10.0.03,12.05,10.015,21]tetracosa-1,3,5,7,9,11,13,15,17,20-decaen-22-yl)acetamide
PubChem CID4035283
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC NameN-(13-methoxy-18-methylsulfanyl-19-oxo-4,11-diazapentacyclo[12.10.0.03,12.05,10.015,21]tetracosa-1,3,5,7,9,11,13,15,17,20-decaen-22-yl)acetamide
SMILESCOc1c2c(cc3nc4ccccc4nc13)CCC(NC(C)=O)c1cc(=O)c(SC)ccc1-2
InChIInChI=1S/C26H23N3O3S/c1-14(30)27-18-10-8-15-12-21-25(29-20-7-5-4-6-19(20)28-21)26(32-2)24(15)16-9-11-23(33-3)22(31)13-17(16)18/h4-7,9,11-13,18H,8,10H2,1-3H3,(H,27,30)
InChIKeyISDVTNLHLWJWPY-UHFFFAOYSA-N
XLogP4.66
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-(13-methoxy-18-methylsulfanyl-19-oxo-4,11-diazapentacyclo[12.10.0.03,12.05,10.015,21]tetracosa-1,3,5,7,9,11,13,15,17,20-decaen-22-yl)acetamide with MolForge

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Related Compounds

N-[(7S)-4-fluoro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 162662768
[(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate
CID 131887627
4-[[(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl]oxy]-4-oxobut-2-enoic acid
CID 90902671
methyl N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
CID 158483634
(7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) 4-methoxypent-4-enoate
CID 88993074
[(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-chloroacetate
CID 10254554
2-methoxy-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 162672251
[(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-(dimethylamino)acetate;2,3-dihydroxybutanedioic acid
CID 11157966
tert-butyl [1,2-dimethoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] carbonate
CID 88878368
2-ethoxy-N-(3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 628809
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-[(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamoylamino]propanamide
CID 138550789

Frequently Asked Questions

What is the IUPAC name of N-(13-methoxy-18-methylsulfanyl-19-oxo-4,11-diazapentacyclo[12.10.0.03,12.05,10.015,21]tetracosa-1,3,5,7,9,11,13,15,17,20-decaen-22-yl)acetamide?
The IUPAC name of N-(13-methoxy-18-methylsulfanyl-19-oxo-4,11-diazapentacyclo[12.10.0.03,12.05,10.015,21]tetracosa-1,3,5,7,9,11,13,15,17,20-decaen-22-yl)acetamide (CID 4035283) is N-(13-methoxy-18-methylsulfanyl-19-oxo-4,11-diazapentacyclo[12.10.0.03,12.05,10.015,21]tetracosa-1,3,5,7,9,11,13,15,17,20-decaen-22-yl)acetamide.
What is the SMILES notation for N-(13-methoxy-18-methylsulfanyl-19-oxo-4,11-diazapentacyclo[12.10.0.03,12.05,10.015,21]tetracosa-1,3,5,7,9,11,13,15,17,20-decaen-22-yl)acetamide?
The canonical SMILES for N-(13-methoxy-18-methylsulfanyl-19-oxo-4,11-diazapentacyclo[12.10.0.03,12.05,10.015,21]tetracosa-1,3,5,7,9,11,13,15,17,20-decaen-22-yl)acetamide is COc1c2c(cc3nc4ccccc4nc13)CCC(NC(C)=O)c1cc(=O)c(SC)ccc1-2.
What is the InChIKey of N-(13-methoxy-18-methylsulfanyl-19-oxo-4,11-diazapentacyclo[12.10.0.03,12.05,10.015,21]tetracosa-1,3,5,7,9,11,13,15,17,20-decaen-22-yl)acetamide?
The InChIKey is ISDVTNLHLWJWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-14(30)27-18-10-8-15-12-21-25(29-20-7-5-4-6-19(20)28-21)26(32-2)24(15)16-9-11-23(33-3)22(31)13-17(16)18/h4-7,9,11-13,18H,8,10H2,1-3H3,(H,27,30).
What are the key properties of N-(13-methoxy-18-methylsulfanyl-19-oxo-4,11-diazapentacyclo[12.10.0.03,12.05,10.015,21]tetracosa-1,3,5,7,9,11,13,15,17,20-decaen-22-yl)acetamide?
N-(13-methoxy-18-methylsulfanyl-19-oxo-4,11-diazapentacyclo[12.10.0.03,12.05,10.015,21]tetracosa-1,3,5,7,9,11,13,15,17,20-decaen-22-yl)acetamide has a molecular weight of 457.56 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(13-methoxy-18-methylsulfanyl-19-oxo-4,11-diazapentacyclo[12.10.0.03,12.05,10.015,21]tetracosa-1,3,5,7,9,11,13,15,17,20-decaen-22-yl)acetamide is sourced from PubChem (CID 4035283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).