methyl 11-oxo-22-thia-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4(9),5,7,12(26),13,15(27),16,18,20,23-dodecaene-6-carboxylate

C26H14N2O3S — CID 151770588

IUPACmethyl 11-oxo-22-thia-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4(9),5,7,12(26),13,15(27),16,18,20,23-dodecaene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc1c3ccc4sc5ccccc5c5ccc(c(=O)n21)c3c45
InChIInChI=1S/C26H14N2O3S/c1-31-26(30)13-6-10-19-18(12-13)27-24-16-9-11-21-23-15(14-4-2-3-5-20(14)32-21)7-8-17(22(16)23)25(29)28(19)24/h2-12H,1H3
InChIKeyRSMQASBJWCZGGC-UHFFFAOYSA-N
MW434.48 g/mol
LogP5.75
Rot. Bonds1

About methyl 11-oxo-22-thia-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4(9),5,7,12(26),13,15(27),16,18,20,23-dodecaene-6-carboxylate

methyl 11-oxo-22-thia-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4(9),5,7,12(26),13,15(27),16,18,20,23-dodecaene-6-carboxylate (PubChem CID 151770588) has the molecular formula C26H14N2O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is methyl 11-oxo-22-thia-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4(9),5,7,12(26),13,15(27),16,18,20,23-dodecaene-6-carboxylate.

Molecular Properties

Compound Namemethyl 11-oxo-22-thia-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4(9),5,7,12(26),13,15(27),16,18,20,23-dodecaene-6-carboxylate
PubChem CID151770588
Molecular FormulaC26H14N2O3S
Molecular Weight434.48 g/mol
Exact Mass434.07
IUPAC Namemethyl 11-oxo-22-thia-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4(9),5,7,12(26),13,15(27),16,18,20,23-dodecaene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc1c3ccc4sc5ccccc5c5ccc(c(=O)n21)c3c45
InChIInChI=1S/C26H14N2O3S/c1-31-26(30)13-6-10-19-18(12-13)27-24-16-9-11-21-23-15(14-4-2-3-5-20(14)32-21)7-8-17(22(16)23)25(29)28(19)24/h2-12H,1H3
InChIKeyRSMQASBJWCZGGC-UHFFFAOYSA-N
XLogP5.75
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.48
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 11-oxo-22-thia-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4(9),5,7,12(26),13,15(27),16,18,20,23-dodecaene-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,20-dibenzoyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione
CID 102226437
6-N,6-N,20-N,20-N-tetrachloro-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-6,20-dicarboxamide
CID 134402497
ethane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606
10,28-difluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
CID 59348151
methane;propane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione
CID 157101386
29-methoxy-10-methyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
CID 58185794
14-[5-(1-hydroxyprop-2-enoxy)pentyl]-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
CID 130279709
6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione
CID 146510594
15-morpholin-4-yl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaene-6-carboxylic acid
CID 168742412
6-methyl-17-(methylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
CID 71052683
10,16-dithia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,11,14,17,19,21,23-decaen-3-one
CID 156870697
7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38)-heptadecaene-15,33-dione
CID 138502089

Frequently Asked Questions

What is the IUPAC name of methyl 11-oxo-22-thia-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4(9),5,7,12(26),13,15(27),16,18,20,23-dodecaene-6-carboxylate?
The IUPAC name of methyl 11-oxo-22-thia-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4(9),5,7,12(26),13,15(27),16,18,20,23-dodecaene-6-carboxylate (CID 151770588) is methyl 11-oxo-22-thia-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4(9),5,7,12(26),13,15(27),16,18,20,23-dodecaene-6-carboxylate.
What is the SMILES notation for methyl 11-oxo-22-thia-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4(9),5,7,12(26),13,15(27),16,18,20,23-dodecaene-6-carboxylate?
The canonical SMILES for methyl 11-oxo-22-thia-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4(9),5,7,12(26),13,15(27),16,18,20,23-dodecaene-6-carboxylate is COC(=O)c1ccc2c(c1)nc1c3ccc4sc5ccccc5c5ccc(c(=O)n21)c3c45.
What is the InChIKey of methyl 11-oxo-22-thia-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4(9),5,7,12(26),13,15(27),16,18,20,23-dodecaene-6-carboxylate?
The InChIKey is RSMQASBJWCZGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14N2O3S/c1-31-26(30)13-6-10-19-18(12-13)27-24-16-9-11-21-23-15(14-4-2-3-5-20(14)32-21)7-8-17(22(16)23)25(29)28(19)24/h2-12H,1H3.
What are the key properties of methyl 11-oxo-22-thia-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4(9),5,7,12(26),13,15(27),16,18,20,23-dodecaene-6-carboxylate?
methyl 11-oxo-22-thia-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4(9),5,7,12(26),13,15(27),16,18,20,23-dodecaene-6-carboxylate has a molecular weight of 434.48 g/mol, XLogP of 5.75, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-oxo-22-thia-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4(9),5,7,12(26),13,15(27),16,18,20,23-dodecaene-6-carboxylate is sourced from PubChem (CID 151770588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).