9H-fluoren-9-ylmethyl (3R)-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

C35H31N5O4S — CID 58010039

IUPAC9H-fluoren-9-ylmethyl (3R)-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([C@@H]4CCCN(C(=O)OCC5c6ccccc6-c6ccccc65)C4)n23)cc1
InChIInChI=1S/C35H31N5O4S/c1-23-12-14-25(15-13-23)45(42,43)39-18-16-31-34(39)37-20-33-36-19-32(40(31)33)24-7-6-17-38(21-24)35(41)44-22-30-28-10-4-2-8-26(28)27-9-3-5-11-29(27)30/h2-5,8-16,18-20,24,30H,6-7,17,21-22H2,1H3/t24-/m1/s1
InChIKeyFPCYKCNMLJYOPE-XMMPIXPASA-N
MW617.73 g/mol
LogP6.36
Rot. Bonds5

About 9H-fluoren-9-ylmethyl (3R)-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 (3R)-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 58010039) has the molecular formula C35H31N5O4S and a molecular weight of 617.73 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (3R)-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 (3R)-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 CID58010039
Molecular FormulaC35H31N5O4S
Molecular Weight617.73 g/mol
Exact Mass617.21
IUPAC Name9H-fluoren-9-ylmethyl (3R)-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([C@@H]4CCCN(C(=O)OCC5c6ccccc6-c6ccccc65)C4)n23)cc1
InChIInChI=1S/C35H31N5O4S/c1-23-12-14-25(15-13-23)45(42,43)39-18-16-31-34(39)37-20-33-36-19-32(40(31)33)24-7-6-17-38(21-24)35(41)44-22-30-28-10-4-2-8-26(28)27-9-3-5-11-29(27)30/h2-5,8-16,18-20,24,30H,6-7,17,21-22H2,1H3/t24-/m1/s1
InChIKeyFPCYKCNMLJYOPE-XMMPIXPASA-N
XLogP6.36
TPSA98.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.73
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9H-fluoren-9-ylmethyl (3R)-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 (3R)-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 (3R)-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 58010039) is 9H-fluoren-9-ylmethyl (3R)-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 (3R)-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 (3R)-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([C@@H]4CCCN(C(=O)OCC5c6ccccc6-c6ccccc65)C4)n23)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl (3R)-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 FPCYKCNMLJYOPE-XMMPIXPASA-N. The full InChI is InChI=1S/C35H31N5O4S/c1-23-12-14-25(15-13-23)45(42,43)39-18-16-31-34(39)37-20-33-36-19-32(40(31)33)24-7-6-17-38(21-24)35(41)44-22-30-28-10-4-2-8-26(28)27-9-3-5-11-29(27)30/h2-5,8-16,18-20,24,30H,6-7,17,21-22H2,1H3/t24-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (3R)-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 (3R)-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 617.73 g/mol, XLogP of 6.36, 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 (3R)-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 58010039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).