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

C36H33N5O4S — CID 58009922

IUPAC9H-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
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc(C4CN(C(=O)OCC5c6ccccc6-c6ccccc65)CCC4C)n23)cc1
InChIInChI=1S/C36H33N5O4S/c1-23-11-13-25(14-12-23)46(43,44)40-18-16-32-35(40)38-20-34-37-19-33(41(32)34)30-21-39(17-15-24(30)2)36(42)45-22-31-28-9-5-3-7-26(28)27-8-4-6-10-29(27)31/h3-14,16,18-20,24,30-31H,15,17,21-22H2,1-2H3
InChIKeyZSBTWUICJJVZNU-UHFFFAOYSA-N
MW631.76 g/mol
LogP6.60
Rot. Bonds5

About 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

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 (PubChem CID 58009922) has the molecular formula C36H33N5O4S and a molecular weight of 631.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9H-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
PubChem CID58009922
Molecular FormulaC36H33N5O4S
Molecular Weight631.76 g/mol
Exact Mass631.23
IUPAC Name9H-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
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc(C4CN(C(=O)OCC5c6ccccc6-c6ccccc65)CCC4C)n23)cc1
InChIInChI=1S/C36H33N5O4S/c1-23-11-13-25(14-12-23)46(43,44)40-18-16-32-35(40)38-20-34-37-19-33(41(32)34)30-21-39(17-15-24(30)2)36(42)45-22-31-28-9-5-3-7-26(28)27-8-4-6-10-29(27)31/h3-14,16,18-20,24,30-31H,15,17,21-22H2,1-2H3
InChIKeyZSBTWUICJJVZNU-UHFFFAOYSA-N
XLogP6.60
TPSA98.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc(C4CN(C(=O)OCC5c6ccccc6-c6ccccc65)CCC4C)n23)cc1.
What is the InChIKey of 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?
The InChIKey is ZSBTWUICJJVZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O4S/c1-23-11-13-25(14-12-23)46(43,44)40-18-16-32-35(40)38-20-34-37-19-33(41(32)34)30-21-39(17-15-24(30)2)36(42)45-22-31-28-9-5-3-7-26(28)27-8-4-6-10-29(27)31/h3-14,16,18-20,24,30-31H,15,17,21-22H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 631.76 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58009922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).