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

C26H28N4O4S — CID 76772228

IUPACethyl 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1nc(C2CCCCC2)n2c1cnc1c2ccn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H28N4O4S/c1-3-34-24(31)14-13-21-23-17-27-26-22(30(23)25(28-21)19-7-5-4-6-8-19)15-16-29(26)35(32,33)20-11-9-18(2)10-12-20/h9-17,19H,3-8H2,1-2H3
InChIKeyOQWLMWWSSLQLNG-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.85
Rot. Bonds6

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

ethyl 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate (PubChem CID 76772228) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is ethyl 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate
PubChem CID76772228
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Nameethyl 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1nc(C2CCCCC2)n2c1cnc1c2ccn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H28N4O4S/c1-3-34-24(31)14-13-21-23-17-27-26-22(30(23)25(28-21)19-7-5-4-6-8-19)15-16-29(26)35(32,33)20-11-9-18(2)10-12-20/h9-17,19H,3-8H2,1-2H3
InChIKeyOQWLMWWSSLQLNG-UHFFFAOYSA-N
XLogP4.85
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate with MolForge

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Related Compounds

(E)-3-(12-cyclohexyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)prop-2-enoic acid;ethyl (E)-3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate
CID 157406270
3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoic acid
CID 67216831
3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-5-methoxyindole-1-carboxylic acid
CID 67363479
tert-butyl N-[(1S,3R)-3-[10-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclohexyl]carbamate
CID 140565771
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
ethyl N-[(1S,2R,4S,5R)-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]-2-bicyclo[3.1.0]hexanyl]carbamate
CID 58009912
ethyl 3-[6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 90694133
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]ethanesulfonamide
CID 118481357
tert-butyl 2-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]acetate;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 158494834
benzyl (3S,4R)-3-methyl-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]pyrrolidine-1-carboxylate;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 159825395
1-[(1S)-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]pyrrole-3-carbaldehyde
CID 58557922
N-[4-[10-(2,3-dihydroxypropyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide
CID 67216960

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate (CID 76772228) is ethyl 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate is CCOC(=O)C=Cc1nc(C2CCCCC2)n2c1cnc1c2ccn1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate?
The InChIKey is OQWLMWWSSLQLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-3-34-24(31)14-13-21-23-17-27-26-22(30(23)25(28-21)19-7-5-4-6-8-19)15-16-29(26)35(32,33)20-11-9-18(2)10-12-20/h9-17,19H,3-8H2,1-2H3.
What are the key properties of ethyl 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate?
ethyl 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate has a molecular weight of 492.60 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate is sourced from PubChem (CID 76772228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).