[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate

C29H27N5O7S — CID 122451818

IUPAC[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate
SMILESCCC1CC(OC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C29H27N5O7S/c1-3-19-14-22(41-29(35)40-21-8-6-20(7-9-21)34(36)37)15-24(19)26-16-30-27-17-31-28-25(33(26)27)12-13-32(28)42(38,39)23-10-4-18(2)5-11-23/h4-13,16-17,19,22,24H,3,14-15H2,1-2H3
InChIKeyBHKVLAPVMREZPD-UHFFFAOYSA-N
MW589.63 g/mol
LogP5.63
Rot. Bonds7

About [3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate

[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate (PubChem CID 122451818) has the molecular formula C29H27N5O7S and a molecular weight of 589.63 g/mol. Its IUPAC name is [3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate
PubChem CID122451818
Molecular FormulaC29H27N5O7S
Molecular Weight589.63 g/mol
Exact Mass589.16
IUPAC Name[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate
SMILESCCC1CC(OC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C29H27N5O7S/c1-3-19-14-22(41-29(35)40-21-8-6-20(7-9-21)34(36)37)15-24(19)26-16-30-27-17-31-28-25(33(26)27)12-13-32(28)42(38,39)23-10-4-18(2)5-11-23/h4-13,16-17,19,22,24H,3,14-15H2,1-2H3
InChIKeyBHKVLAPVMREZPD-UHFFFAOYSA-N
XLogP5.63
TPSA147.93 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.63
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate?
The IUPAC name of [3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate (CID 122451818) is [3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate is CCC1CC(OC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.
What is the InChIKey of [3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate?
The InChIKey is BHKVLAPVMREZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O7S/c1-3-19-14-22(41-29(35)40-21-8-6-20(7-9-21)34(36)37)15-24(19)26-16-30-27-17-31-28-25(33(26)27)12-13-32(28)42(38,39)23-10-4-18(2)5-11-23/h4-13,16-17,19,22,24H,3,14-15H2,1-2H3.
What are the key properties of [3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate?
[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate has a molecular weight of 589.63 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 122451818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).