[(1S,3R,4S)-3-ethyl-4-[5-(4-methylcyclohexa-1,3-dien-1-yl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate

C28H28N6O7S — CID 163703535

IUPAC[(1S,3R,4S)-3-ethyl-4-[5-(4-methylcyclohexa-1,3-dien-1-yl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate
SMILESCC[C@@H]1C[C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)C3=CC=C(C)CC3)n12
InChIInChI=1S/C28H28N6O7S/c1-3-18-14-21(41-28(35)40-20-8-6-19(7-9-20)34(36)37)15-23(18)26-31-30-25-16-29-27-24(33(25)26)12-13-32(27)42(38,39)22-10-4-17(2)5-11-22/h4,6-10,12-13,16,18,21,23H,3,5,11,14-15H2,1-2H3/t18-,21+,23+/m1/s1
InChIKeyKDCCNSWFBSMZGG-JZWVFAODSA-N
MW592.63 g/mol
LogP5.28
Rot. Bonds7

About [(1S,3R,4S)-3-ethyl-4-[5-(4-methylcyclohexa-1,3-dien-1-yl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate

[(1S,3R,4S)-3-ethyl-4-[5-(4-methylcyclohexa-1,3-dien-1-yl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate (PubChem CID 163703535) has the molecular formula C28H28N6O7S and a molecular weight of 592.63 g/mol. Its IUPAC name is [(1S,3R,4S)-3-ethyl-4-[5-(4-methylcyclohexa-1,3-dien-1-yl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[(1S,3R,4S)-3-ethyl-4-[5-(4-methylcyclohexa-1,3-dien-1-yl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate
PubChem CID163703535
Molecular FormulaC28H28N6O7S
Molecular Weight592.63 g/mol
Exact Mass592.17
IUPAC Name[(1S,3R,4S)-3-ethyl-4-[5-(4-methylcyclohexa-1,3-dien-1-yl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate
SMILESCC[C@@H]1C[C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)C3=CC=C(C)CC3)n12
InChIInChI=1S/C28H28N6O7S/c1-3-18-14-21(41-28(35)40-20-8-6-19(7-9-20)34(36)37)15-23(18)26-31-30-25-16-29-27-24(33(25)26)12-13-32(27)42(38,39)22-10-4-17(2)5-11-22/h4,6-10,12-13,16,18,21,23H,3,5,11,14-15H2,1-2H3/t18-,21+,23+/m1/s1
InChIKeyKDCCNSWFBSMZGG-JZWVFAODSA-N
XLogP5.28
TPSA160.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.63
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze [(1S,3R,4S)-3-ethyl-4-[5-(4-methylcyclohexa-1,3-dien-1-yl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate with MolForge

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Related Compounds

3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol;[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate
CID 158239848
[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
N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-4,4-difluoropiperidine-1-sulfonamide
CID 67998553
[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] N-methyl-N-(oxetan-3-yl)carbamate
CID 137158358
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
3-[[(1S,3R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1S,3R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-4-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione;3,3,3-trifluoropropan-1-amine
CID 161451969
2-[(1R,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetic acid
CID 123913864
12-[4-(2,2-difluoroethoxy)-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 137047777
N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1-phenylmethanesulfonamide
CID 118481405
(4-nitrophenyl) imidazo[1,2-b]pyridazine-3-carboxylate
CID 141383552
3-methoxy-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide
CID 118481468
decyl (4-nitrophenyl) carbonate
CID 139808256

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S)-3-ethyl-4-[5-(4-methylcyclohexa-1,3-dien-1-yl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate?
The IUPAC name of [(1S,3R,4S)-3-ethyl-4-[5-(4-methylcyclohexa-1,3-dien-1-yl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate (CID 163703535) is [(1S,3R,4S)-3-ethyl-4-[5-(4-methylcyclohexa-1,3-dien-1-yl)sulfonyl-1,5,7,10,11-pentazatricyclo[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 [(1S,3R,4S)-3-ethyl-4-[5-(4-methylcyclohexa-1,3-dien-1-yl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [(1S,3R,4S)-3-ethyl-4-[5-(4-methylcyclohexa-1,3-dien-1-yl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate is CC[C@@H]1C[C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)C3=CC=C(C)CC3)n12.
What is the InChIKey of [(1S,3R,4S)-3-ethyl-4-[5-(4-methylcyclohexa-1,3-dien-1-yl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate?
The InChIKey is KDCCNSWFBSMZGG-JZWVFAODSA-N. The full InChI is InChI=1S/C28H28N6O7S/c1-3-18-14-21(41-28(35)40-20-8-6-19(7-9-20)34(36)37)15-23(18)26-31-30-25-16-29-27-24(33(25)26)12-13-32(27)42(38,39)22-10-4-17(2)5-11-22/h4,6-10,12-13,16,18,21,23H,3,5,11,14-15H2,1-2H3/t18-,21+,23+/m1/s1.
What are the key properties of [(1S,3R,4S)-3-ethyl-4-[5-(4-methylcyclohexa-1,3-dien-1-yl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate?
[(1S,3R,4S)-3-ethyl-4-[5-(4-methylcyclohexa-1,3-dien-1-yl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate has a molecular weight of 592.63 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S)-3-ethyl-4-[5-(4-methylcyclohexa-1,3-dien-1-yl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 163703535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).