11-(4-methoxyphenyl)-13-morpholin-4-yl-8-phenyl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione

C26H27N5O2S — CID 122180796

IUPAC11-(4-methoxyphenyl)-13-morpholin-4-yl-8-phenyl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione
SMILESCOc1ccc(-c2nc(N3CCOCC3)c3c(n2)N(c2ccccc2)C(=S)N2CCCC32)cc1
InChIInChI=1S/C26H27N5O2S/c1-32-20-11-9-18(10-12-20)23-27-24(29-14-16-33-17-15-29)22-21-8-5-13-30(21)26(34)31(25(22)28-23)19-6-3-2-4-7-19/h2-4,6-7,9-12,21H,5,8,13-17H2,1H3
InChIKeyCLNISIBMROADFZ-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.56
Rot. Bonds4

About 11-(4-methoxyphenyl)-13-morpholin-4-yl-8-phenyl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione

11-(4-methoxyphenyl)-13-morpholin-4-yl-8-phenyl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione (PubChem CID 122180796) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 11-(4-methoxyphenyl)-13-morpholin-4-yl-8-phenyl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione.

Molecular Properties

Compound Name11-(4-methoxyphenyl)-13-morpholin-4-yl-8-phenyl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione
PubChem CID122180796
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name11-(4-methoxyphenyl)-13-morpholin-4-yl-8-phenyl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione
SMILESCOc1ccc(-c2nc(N3CCOCC3)c3c(n2)N(c2ccccc2)C(=S)N2CCCC32)cc1
InChIInChI=1S/C26H27N5O2S/c1-32-20-11-9-18(10-12-20)23-27-24(29-14-16-33-17-15-29)22-21-8-5-13-30(21)26(34)31(25(22)28-23)19-6-3-2-4-7-19/h2-4,6-7,9-12,21H,5,8,13-17H2,1H3
InChIKeyCLNISIBMROADFZ-UHFFFAOYSA-N
XLogP4.56
TPSA53.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-(4-methoxyphenyl)-13-morpholin-4-yl-8-phenyl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione with MolForge

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Related Compounds

8-ethyl-11-(4-methoxyphenyl)-13-morpholin-4-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione
CID 122180794
8,11-diphenyl-13-pyrrolidin-1-yl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one
CID 44513333
4-(4-methoxyphenyl)-6-morpholin-4-yl-2-phenylpyrimidine-5-carbonitrile
CID 3299494
(2R)-2-(4-methoxyphenyl)-1-phenylpyrrolidine
CID 134967090
2-(4-methoxyphenyl)-4-pyrrolidin-1-ylquinazoline
CID 731359
4-(5-methoxy-2-phenylpyrimidin-4-yl)morpholine
CID 3329093
4-[4-(4-methoxyphenyl)phthalazin-1-yl]morpholine
CID 6401297
4-[5-methoxy-2-[4-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenoxy]phenyl]pyrimidin-4-yl]morpholine
CID 142765179
(10aS)-2-phenyl-3-sulfanylidene-6,7,8,9,10,10a-hexahydro-5H-imidazo[1,5-a]azocin-1-one
CID 125474081
[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl] N-amino-N-phenylcarbamate
CID 151436161
N-(2,4-dimethoxyphenyl)-6-morpholin-4-yl-2-phenylpyrimidin-4-amine
CID 112880580
4-[4,6-bis[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 10076145

Frequently Asked Questions

What is the IUPAC name of 11-(4-methoxyphenyl)-13-morpholin-4-yl-8-phenyl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione?
The IUPAC name of 11-(4-methoxyphenyl)-13-morpholin-4-yl-8-phenyl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione (CID 122180796) is 11-(4-methoxyphenyl)-13-morpholin-4-yl-8-phenyl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione.
What is the SMILES notation for 11-(4-methoxyphenyl)-13-morpholin-4-yl-8-phenyl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione?
The canonical SMILES for 11-(4-methoxyphenyl)-13-morpholin-4-yl-8-phenyl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione is COc1ccc(-c2nc(N3CCOCC3)c3c(n2)N(c2ccccc2)C(=S)N2CCCC32)cc1.
What is the InChIKey of 11-(4-methoxyphenyl)-13-morpholin-4-yl-8-phenyl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione?
The InChIKey is CLNISIBMROADFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-32-20-11-9-18(10-12-20)23-27-24(29-14-16-33-17-15-29)22-21-8-5-13-30(21)26(34)31(25(22)28-23)19-6-3-2-4-7-19/h2-4,6-7,9-12,21H,5,8,13-17H2,1H3.
What are the key properties of 11-(4-methoxyphenyl)-13-morpholin-4-yl-8-phenyl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione?
11-(4-methoxyphenyl)-13-morpholin-4-yl-8-phenyl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione has a molecular weight of 473.60 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methoxyphenyl)-13-morpholin-4-yl-8-phenyl-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-7-thione is sourced from PubChem (CID 122180796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).