benzyl 3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-methylpiperidine-1-carboxylate

C28H27N5O4S — CID 67323850

IUPACbenzyl 3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-methylpiperidine-1-carboxylate
SMILESCC1(n2cnc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C28H27N5O4S/c1-28(14-8-15-31(19-28)27(34)37-18-21-9-4-2-5-10-21)32-20-30-24-17-29-26-23(25(24)32)13-16-33(26)38(35,36)22-11-6-3-7-12-22/h2-7,9-13,16-17,20H,8,14-15,18-19H2,1H3
InChIKeyBFVNEWGPLGJKSC-UHFFFAOYSA-N
MW529.62 g/mol
LogP4.77
Rot. Bonds5

About benzyl 3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-methylpiperidine-1-carboxylate

benzyl 3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-methylpiperidine-1-carboxylate (PubChem CID 67323850) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is benzyl 3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-methylpiperidine-1-carboxylate
PubChem CID67323850
Molecular FormulaC28H27N5O4S
Molecular Weight529.62 g/mol
Exact Mass529.18
IUPAC Namebenzyl 3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-methylpiperidine-1-carboxylate
SMILESCC1(n2cnc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C28H27N5O4S/c1-28(14-8-15-31(19-28)27(34)37-18-21-9-4-2-5-10-21)32-20-30-24-17-29-26-23(25(24)32)13-16-33(26)38(35,36)22-11-6-3-7-12-22/h2-7,9-13,16-17,20H,8,14-15,18-19H2,1H3
InChIKeyBFVNEWGPLGJKSC-UHFFFAOYSA-N
XLogP4.77
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl 3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-methylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl 3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-methylpiperidine-1-carboxylate (CID 67323850) is benzyl 3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-methylpiperidine-1-carboxylate is CC1(n2cnc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-methylpiperidine-1-carboxylate?
The InChIKey is BFVNEWGPLGJKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-28(14-8-15-31(19-28)27(34)37-18-21-9-4-2-5-10-21)32-20-30-24-17-29-26-23(25(24)32)13-16-33(26)38(35,36)22-11-6-3-7-12-22/h2-7,9-13,16-17,20H,8,14-15,18-19H2,1H3.
What are the key properties of benzyl 3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-methylpiperidine-1-carboxylate?
benzyl 3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-methylpiperidine-1-carboxylate has a molecular weight of 529.62 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 67323850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).