9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate

C43H40N4O6S — CID 58382039

IUPAC9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(COCCCC(=O)OCC4c5ccccc5-c5ccccc54)n23)cc1
InChIInChI=1S/C43H40N4O6S/c1-28-14-20-31(21-15-28)54(50,51)46-23-22-37-42(46)44-25-38-41(29-16-18-30(19-17-29)43(2,3)49)45-39(47(37)38)27-52-24-8-13-40(48)53-26-36-34-11-6-4-9-32(34)33-10-5-7-12-35(33)36/h4-7,9-12,14-23,25,36,49H,8,13,24,26-27H2,1-3H3
InChIKeyCJYKTZCOARLIDZ-UHFFFAOYSA-N
MW740.88 g/mol
LogP7.78
Rot. Bonds12

About 9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate

9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate (PubChem CID 58382039) has the molecular formula C43H40N4O6S and a molecular weight of 740.88 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate
PubChem CID58382039
Molecular FormulaC43H40N4O6S
Molecular Weight740.88 g/mol
Exact Mass740.27
IUPAC Name9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(COCCCC(=O)OCC4c5ccccc5-c5ccccc54)n23)cc1
InChIInChI=1S/C43H40N4O6S/c1-28-14-20-31(21-15-28)54(50,51)46-23-22-37-42(46)44-25-38-41(29-16-18-30(19-17-29)43(2,3)49)45-39(47(37)38)27-52-24-8-13-40(48)53-26-36-34-11-6-4-9-32(34)33-10-5-7-12-35(33)36/h4-7,9-12,14-23,25,36,49H,8,13,24,26-27H2,1-3H3
InChIKeyCJYKTZCOARLIDZ-UHFFFAOYSA-N
XLogP7.78
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.88
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate with MolForge

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Related Compounds

2-[3-Fluoro-4-[12-methyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
CID 67361223
9H-fluoren-9-ylmethyl 3-methyl-5-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate
CID 58009785
9H-fluoren-9-ylmethyl 4-methyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidine-1-carboxylate
CID 58009922
(R)-(9H-fluoren-9-yl)methyl 3-(2-(tert-butoxycarbonyl(5-tosyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)amino)acetyl)piperidine-1-carboxylate
CID 58010029
(R)-(9H-fluoren-9-yl)methyl 3-(3-tosyl-3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)piperidine-1-carboxylate
CID 58010039
tert-butyl 2-[(1S,3R)-3-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate
CID 58381992
2-(2-(3-(4-(2-hydroxypropan-2-yl)phenyl)-6-tosyl-6H-imidazo[1,5-a]pyrrolo[2,3-e]pyrazin-1-yl)benzyl)isoindoline-1,3-dione
CID 58382221
2-(4-(1-((1R,3S)-3-aminocyclopentyl)-6-tosyl-6H-imidazo[1,5-a]pyrrolo[2,3-e]pyrazin-3-yl)phenyl)propan-2-ol
CID 58382358
2-[4-[12-[2-(Hydroxymethyl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
CID 58382417
2-(4-(6-Tosyl-6H-imidazo[1,5-a]pyrrolo[2,3-e]pyrazin-3-yl)phenyl)propan-2-ol
CID 58382426
9H-fluoren-9-ylmethyl 4-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-2-yl]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate
CID 58382468
2-(4-(1-bromo-6-tosyl-6H-imidazo[1,5-a]pyrrolo[2,3-e]pyrazin-3-yl)phenyl)propan-2-ol
CID 58382511

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate (CID 58382039) is 9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(COCCCC(=O)OCC4c5ccccc5-c5ccccc54)n23)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate?
The InChIKey is CJYKTZCOARLIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N4O6S/c1-28-14-20-31(21-15-28)54(50,51)46-23-22-37-42(46)44-25-38-41(29-16-18-30(19-17-29)43(2,3)49)45-39(47(37)38)27-52-24-8-13-40(48)53-26-36-34-11-6-4-9-32(34)33-10-5-7-12-35(33)36/h4-7,9-12,14-23,25,36,49H,8,13,24,26-27H2,1-3H3.
What are the key properties of 9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate?
9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate has a molecular weight of 740.88 g/mol, XLogP of 7.78, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate is sourced from PubChem (CID 58382039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).