4-[2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenoxy]ethyl]morpholine

C30H33N5O4S — CID 67363368

IUPAC4-[2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenoxy]ethyl]morpholine
SMILESCCc1c(-c2ccc(OCCN3CCOCC3)cc2)n(S(=O)(=O)c2ccc(C)cc2)c2ncc3cnn(C)c3c12
InChIInChI=1S/C30H33N5O4S/c1-4-26-27-29-23(20-32-33(29)3)19-31-30(27)35(40(36,37)25-11-5-21(2)6-12-25)28(26)22-7-9-24(10-8-22)39-18-15-34-13-16-38-17-14-34/h5-12,19-20H,4,13-18H2,1-3H3
InChIKeyFJMSIVVPCLJXDE-UHFFFAOYSA-N
MW559.69 g/mol
LogP4.41
Rot. Bonds8

About 4-[2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenoxy]ethyl]morpholine

4-[2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenoxy]ethyl]morpholine (PubChem CID 67363368) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is 4-[2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenoxy]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenoxy]ethyl]morpholine
PubChem CID67363368
Molecular FormulaC30H33N5O4S
Molecular Weight559.69 g/mol
Exact Mass559.23
IUPAC Name4-[2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenoxy]ethyl]morpholine
SMILESCCc1c(-c2ccc(OCCN3CCOCC3)cc2)n(S(=O)(=O)c2ccc(C)cc2)c2ncc3cnn(C)c3c12
InChIInChI=1S/C30H33N5O4S/c1-4-26-27-29-23(20-32-33(29)3)19-31-30(27)35(40(36,37)25-11-5-21(2)6-12-25)28(26)22-7-9-24(10-8-22)39-18-15-34-13-16-38-17-14-34/h5-12,19-20H,4,13-18H2,1-3H3
InChIKeyFJMSIVVPCLJXDE-UHFFFAOYSA-N
XLogP4.41
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenoxy]ethyl]morpholine with MolForge

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Related Compounds

4-[2-[1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indol-5-yl]oxyethyl]morpholine
CID 58382296
methane;4-[2-(4-methylphenoxy)ethyl]morpholine
CID 162149342
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
4-[2-[4-(6-ethyl-3-pyridinyl)phenoxy]ethyl]morpholine
CID 59845977
6-methyl-1-(4-methylphenyl)sulfonyl-4-[6-[4-(2-morpholin-4-ylethoxy)phenyl]quinolin-2-yl]pyrrolo[2,3-c]pyridin-7-one
CID 163547694
4-[2-[4-(5-pyrrol-1-ylsulfonylthiophen-2-yl)phenoxy]ethyl]morpholine
CID 150386439
6,8-dimethyl-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67307501
[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110638166
4-[2-[[5-(4-methylphenyl)-2-pyridinyl]oxy]ethyl]morpholine
CID 126471082
4-[2-[4-[1-(1,5-dimethylpyrazol-4-yl)imidazol-2-yl]phenoxy]ethyl]morpholine;formic acid
CID 154884393
4-[2-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine
CID 52944688
3-methyl-10-(4-methylphenyl)sulfonyl-11-quinoxalin-6-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67362613

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenoxy]ethyl]morpholine?
The IUPAC name of 4-[2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenoxy]ethyl]morpholine (CID 67363368) is 4-[2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenoxy]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenoxy]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenoxy]ethyl]morpholine is CCc1c(-c2ccc(OCCN3CCOCC3)cc2)n(S(=O)(=O)c2ccc(C)cc2)c2ncc3cnn(C)c3c12.
What is the InChIKey of 4-[2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenoxy]ethyl]morpholine?
The InChIKey is FJMSIVVPCLJXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4S/c1-4-26-27-29-23(20-32-33(29)3)19-31-30(27)35(40(36,37)25-11-5-21(2)6-12-25)28(26)22-7-9-24(10-8-22)39-18-15-34-13-16-38-17-14-34/h5-12,19-20H,4,13-18H2,1-3H3.
What are the key properties of 4-[2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenoxy]ethyl]morpholine?
4-[2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenoxy]ethyl]morpholine has a molecular weight of 559.69 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenoxy]ethyl]morpholine is sourced from PubChem (CID 67363368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).