4-[(4-methoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C22H25N5OS — CID 1067695

IUPAC4-[(4-methoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCOc1ccc(Cc2nc3c4c5c(sc4ncn3n2)C(C)(C)NC(C)(C)C5)cc1
InChIInChI=1S/C22H25N5OS/c1-21(2)11-15-17-19-24-16(10-13-6-8-14(28-5)9-7-13)25-27(19)12-23-20(17)29-18(15)22(3,4)26-21/h6-9,12,26H,10-11H2,1-5H3
InChIKeyDVDGJCOMLGVBIO-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.10
Rot. Bonds3

About 4-[(4-methoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

4-[(4-methoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 1067695) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID1067695
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name4-[(4-methoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCOc1ccc(Cc2nc3c4c5c(sc4ncn3n2)C(C)(C)NC(C)(C)C5)cc1
InChIInChI=1S/C22H25N5OS/c1-21(2)11-15-17-19-24-16(10-13-6-8-14(28-5)9-7-13)25-27(19)12-23-20(17)29-18(15)22(3,4)26-21/h6-9,12,26H,10-11H2,1-5H3
InChIKeyDVDGJCOMLGVBIO-UHFFFAOYSA-N
XLogP4.10
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(4-methoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Related Compounds

12,12,14,14-tetramethyl-4-(naphthalen-2-yloxymethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 1249845
1-phenyl-N-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine
CID 2329457
4-[(3,4-dimethoxyphenyl)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 1388896
2-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 3163629
10-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 20898272
13-benzyl-4-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 1417924
4-benzyl-13-propyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4896920
(9R)-9-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2025694
8-bromo-2-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 117137491
15-[(4-methylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 1149370
4-[(2,3-dimethylphenoxy)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 6961635
2-[(4-methoxyphenyl)methyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 82566284

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 1067695) is 4-[(4-methoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is COc1ccc(Cc2nc3c4c5c(sc4ncn3n2)C(C)(C)NC(C)(C)C5)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is DVDGJCOMLGVBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-21(2)11-15-17-19-24-16(10-13-6-8-14(28-5)9-7-13)25-27(19)12-23-20(17)29-18(15)22(3,4)26-21/h6-9,12,26H,10-11H2,1-5H3.
What are the key properties of 4-[(4-methoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
4-[(4-methoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 407.54 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 1067695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).