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]methyl]piperidine-1-carboxylate

C45H43N5O5S — CID 67361742

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]methyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(CC4CCN(C(=O)OCC5c6ccccc6-c6ccccc65)CC4)n23)cc1
InChIInChI=1S/C45H43N5O5S/c1-29-12-18-33(19-13-29)56(53,54)49-25-22-39-43(49)46-27-40-42(31-14-16-32(17-15-31)45(2,3)52)47-41(50(39)40)26-30-20-23-48(24-21-30)44(51)55-28-38-36-10-6-4-8-34(36)35-9-5-7-11-37(35)38/h4-19,22,25,27,30,38,52H,20-21,23-24,26,28H2,1-3H3
InChIKeyAFMBUMCJKAJESR-UHFFFAOYSA-N
MW765.94 g/mol
LogP8.33
Rot. Bonds8

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]methyl]piperidine-1-carboxylate

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]methyl]piperidine-1-carboxylate (PubChem CID 67361742) has the molecular formula C45H43N5O5S and a molecular weight of 765.94 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]methyl]piperidine-1-carboxylate.

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]methyl]piperidine-1-carboxylate
PubChem CID67361742
Molecular FormulaC45H43N5O5S
Molecular Weight765.94 g/mol
Exact Mass765.30
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]methyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(CC4CCN(C(=O)OCC5c6ccccc6-c6ccccc65)CC4)n23)cc1
InChIInChI=1S/C45H43N5O5S/c1-29-12-18-33(19-13-29)56(53,54)49-25-22-39-43(49)46-27-40-42(31-14-16-32(17-15-31)45(2,3)52)47-41(50(39)40)26-30-20-23-48(24-21-30)44(51)55-28-38-36-10-6-4-8-34(36)35-9-5-7-11-37(35)38/h4-19,22,25,27,30,38,52H,20-21,23-24,26,28H2,1-3H3
InChIKeyAFMBUMCJKAJESR-UHFFFAOYSA-N
XLogP8.33
TPSA119.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.94
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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]methyl]piperidine-1-carboxylate with MolForge

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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]methyl]piperidine-1-carboxylate?
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]methyl]piperidine-1-carboxylate (CID 67361742) 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]methyl]piperidine-1-carboxylate.
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]methyl]piperidine-1-carboxylate?
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]methyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(CC4CCN(C(=O)OCC5c6ccccc6-c6ccccc65)CC4)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]methyl]piperidine-1-carboxylate?
The InChIKey is AFMBUMCJKAJESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N5O5S/c1-29-12-18-33(19-13-29)56(53,54)49-25-22-39-43(49)46-27-40-42(31-14-16-32(17-15-31)45(2,3)52)47-41(50(39)40)26-30-20-23-48(24-21-30)44(51)55-28-38-36-10-6-4-8-34(36)35-9-5-7-11-37(35)38/h4-19,22,25,27,30,38,52H,20-21,23-24,26,28H2,1-3H3.
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]methyl]piperidine-1-carboxylate?
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]methyl]piperidine-1-carboxylate has a molecular weight of 765.94 g/mol, XLogP of 8.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67361742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).