ethyl (3R,4S,8S,9R)-6-(2-chloro-5-nitrophenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate

C27H20ClN3O6 — CID 40838698

IUPACethyl (3R,4S,8S,9R)-6-(2-chloro-5-nitrophenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]2[C@H]2C=Cc3c(ccc4ccccc34)N21
InChIInChI=1S/C27H20ClN3O6/c1-2-37-27(34)24-23-22(25(32)30(26(23)33)21-13-15(31(35)36)8-10-18(21)28)20-12-9-17-16-6-4-3-5-14(16)7-11-19(17)29(20)24/h3-13,20,22-24H,2H2,1H3/t20-,22-,23+,24-/m1/s1
InChIKeyBGGHYNLSYCAQES-CAUSLRQDSA-N
MW517.93 g/mol
LogP4.35
Rot. Bonds4

About ethyl (3R,4S,8S,9R)-6-(2-chloro-5-nitrophenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate

ethyl (3R,4S,8S,9R)-6-(2-chloro-5-nitrophenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate (PubChem CID 40838698) has the molecular formula C27H20ClN3O6 and a molecular weight of 517.93 g/mol. Its IUPAC name is ethyl (3R,4S,8S,9R)-6-(2-chloro-5-nitrophenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S,8S,9R)-6-(2-chloro-5-nitrophenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate
PubChem CID40838698
Molecular FormulaC27H20ClN3O6
Molecular Weight517.93 g/mol
Exact Mass517.10
IUPAC Nameethyl (3R,4S,8S,9R)-6-(2-chloro-5-nitrophenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]2[C@H]2C=Cc3c(ccc4ccccc34)N21
InChIInChI=1S/C27H20ClN3O6/c1-2-37-27(34)24-23-22(25(32)30(26(23)33)21-13-15(31(35)36)8-10-18(21)28)20-12-9-17-16-6-4-3-5-14(16)7-11-19(17)29(20)24/h3-13,20,22-24H,2H2,1H3/t20-,22-,23+,24-/m1/s1
InChIKeyBGGHYNLSYCAQES-CAUSLRQDSA-N
XLogP4.35
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.93
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3R,4S,8S,9R)-6-(2-chloro-5-nitrophenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate with MolForge

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Related Compounds

ethyl 6-(2-methoxycarbonylphenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate
CID 3695141
(10R,11S,15S,16R)-16-benzoyl-13-(2-chloro-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51555773
(3S,4S,8R,9S)-3-benzoyl-6-(2,4-dimethylphenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione
CID 124796521
3-benzoyl-6-(4-chlorophenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione
CID 3512784
(3S,4R,8R,9R)-3-benzoyl-6-(4-methylphenyl)-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-5,7-dione
CID 6582706
(10S,11R,15R,16S)-16-acetyl-13-(2-methyl-4-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 92508863
benzhydryl (10S,11R,15S,16R)-13-(2-methyl-4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
CID 124837860
7-benzoyl-4-(2-chloro-5-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3440029
(10S,11R,15S,16S)-16-benzoyl-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51445720
13-(2-chlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
CID 3720062
(10R,11R,15R,16S)-13-(2-methyl-4-nitrophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
CID 98512861
(10S,11R,15R,16S)-16-(4-bromobenzoyl)-13-(2-methyl-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 98165818

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S,8S,9R)-6-(2-chloro-5-nitrophenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate?
The IUPAC name of ethyl (3R,4S,8S,9R)-6-(2-chloro-5-nitrophenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate (CID 40838698) is ethyl (3R,4S,8S,9R)-6-(2-chloro-5-nitrophenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S,8S,9R)-6-(2-chloro-5-nitrophenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate?
The canonical SMILES for ethyl (3R,4S,8S,9R)-6-(2-chloro-5-nitrophenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]2[C@H]2C=Cc3c(ccc4ccccc34)N21.
What is the InChIKey of ethyl (3R,4S,8S,9R)-6-(2-chloro-5-nitrophenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate?
The InChIKey is BGGHYNLSYCAQES-CAUSLRQDSA-N. The full InChI is InChI=1S/C27H20ClN3O6/c1-2-37-27(34)24-23-22(25(32)30(26(23)33)21-13-15(31(35)36)8-10-18(21)28)20-12-9-17-16-6-4-3-5-14(16)7-11-19(17)29(20)24/h3-13,20,22-24H,2H2,1H3/t20-,22-,23+,24-/m1/s1.
What are the key properties of ethyl (3R,4S,8S,9R)-6-(2-chloro-5-nitrophenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate?
ethyl (3R,4S,8S,9R)-6-(2-chloro-5-nitrophenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate has a molecular weight of 517.93 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S,8S,9R)-6-(2-chloro-5-nitrophenyl)-5,7-dioxo-2,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),10,13,15,17,19-hexaene-3-carboxylate is sourced from PubChem (CID 40838698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).