(10R,11S,15S,16R)-N-(2,5-dimethoxyphenyl)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide

C29H24N4O7 — CID 98495844

IUPAC(10R,11S,15S,16R)-N-(2,5-dimethoxyphenyl)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)[C@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)c1
InChIInChI=1S/C29H24N4O7/c1-39-19-11-13-23(40-2)20(15-19)30-27(34)26-25-24(22-12-10-16-6-3-4-9-21(16)32(22)26)28(35)31(29(25)36)17-7-5-8-18(14-17)33(37)38/h3-15,22,24-26H,1-2H3,(H,30,34)/t22-,24-,25+,26-/m1/s1
InChIKeyMGQMZQQGUACFSE-URBBEOKESA-N
MW540.53 g/mol
LogP3.64
Rot. Bonds6

About (10R,11S,15S,16R)-N-(2,5-dimethoxyphenyl)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide

(10R,11S,15S,16R)-N-(2,5-dimethoxyphenyl)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide (PubChem CID 98495844) has the molecular formula C29H24N4O7 and a molecular weight of 540.53 g/mol. Its IUPAC name is (10R,11S,15S,16R)-N-(2,5-dimethoxyphenyl)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide.

Molecular Properties

Compound Name(10R,11S,15S,16R)-N-(2,5-dimethoxyphenyl)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
PubChem CID98495844
Molecular FormulaC29H24N4O7
Molecular Weight540.53 g/mol
Exact Mass540.16
IUPAC Name(10R,11S,15S,16R)-N-(2,5-dimethoxyphenyl)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)[C@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)c1
InChIInChI=1S/C29H24N4O7/c1-39-19-11-13-23(40-2)20(15-19)30-27(34)26-25-24(22-12-10-16-6-3-4-9-21(16)32(22)26)28(35)31(29(25)36)17-7-5-8-18(14-17)33(37)38/h3-15,22,24-26H,1-2H3,(H,30,34)/t22-,24-,25+,26-/m1/s1
InChIKeyMGQMZQQGUACFSE-URBBEOKESA-N
XLogP3.64
TPSA131.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (10R,11S,15S,16R)-N-(2,5-dimethoxyphenyl)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide with MolForge

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Related Compounds

(10R,11S,15S,16S)-N-(2,5-dimethoxyphenyl)-13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
CID 98477537
N-(2,5-dimethoxyphenyl)-13-(4-methylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
CID 3795667
(10R,11S,15S,16R)-13-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
CID 98537600
(10R,11R,15R,16S)-16-(3-bromo-4-methoxybenzoyl)-13-(3-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124824517
(4-benzoylphenyl) (10R,11S,15S,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
CID 98455783
(4-benzoylphenyl) (10S,11S,15R,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
CID 100863845
(10S,11R,15R,16S)-13-(3-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 124779441
(10S,11S,15R,16S)-16-(4-methoxybenzoyl)-13-(4-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 26916666
(10S,11R,15R,16S)-N-(4-nitrophenyl)-12,14-dioxo-13-[3-(trifluoromethyl)phenyl]-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
CID 124779148
(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
N-(4-chlorophenyl)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
CID 3740707
16-(2,2-dimethylpropanoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 3800679

Frequently Asked Questions

What is the IUPAC name of (10R,11S,15S,16R)-N-(2,5-dimethoxyphenyl)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?
The IUPAC name of (10R,11S,15S,16R)-N-(2,5-dimethoxyphenyl)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide (CID 98495844) is (10R,11S,15S,16R)-N-(2,5-dimethoxyphenyl)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide.
What is the SMILES notation for (10R,11S,15S,16R)-N-(2,5-dimethoxyphenyl)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?
The canonical SMILES for (10R,11S,15S,16R)-N-(2,5-dimethoxyphenyl)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide is COc1ccc(OC)c(NC(=O)[C@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)c1.
What is the InChIKey of (10R,11S,15S,16R)-N-(2,5-dimethoxyphenyl)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?
The InChIKey is MGQMZQQGUACFSE-URBBEOKESA-N. The full InChI is InChI=1S/C29H24N4O7/c1-39-19-11-13-23(40-2)20(15-19)30-27(34)26-25-24(22-12-10-16-6-3-4-9-21(16)32(22)26)28(35)31(29(25)36)17-7-5-8-18(14-17)33(37)38/h3-15,22,24-26H,1-2H3,(H,30,34)/t22-,24-,25+,26-/m1/s1.
What are the key properties of (10R,11S,15S,16R)-N-(2,5-dimethoxyphenyl)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?
(10R,11S,15S,16R)-N-(2,5-dimethoxyphenyl)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide has a molecular weight of 540.53 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11S,15S,16R)-N-(2,5-dimethoxyphenyl)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide is sourced from PubChem (CID 98495844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).