(10R,11R,15S,16R)-13-tert-butyl-8-methyl-16-(4-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C26H25N3O5 — CID 51457672

IUPAC(10R,11R,15S,16R)-13-tert-butyl-8-methyl-16-(4-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCC1=C[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N2c2ccccc21
InChIInChI=1S/C26H25N3O5/c1-14-13-19-20-21(25(32)28(24(20)31)26(2,3)4)22(27(19)18-8-6-5-7-17(14)18)23(30)15-9-11-16(12-10-15)29(33)34/h5-13,19-22H,1-4H3/t19-,20+,21+,22-/m1/s1
InChIKeyGJFQMAPHCKNEHN-CLAROIROSA-N
MW459.50 g/mol
LogP3.85
Rot. Bonds3

About (10R,11R,15S,16R)-13-tert-butyl-8-methyl-16-(4-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10R,11R,15S,16R)-13-tert-butyl-8-methyl-16-(4-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 51457672) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is (10R,11R,15S,16R)-13-tert-butyl-8-methyl-16-(4-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

Compound Name(10R,11R,15S,16R)-13-tert-butyl-8-methyl-16-(4-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
PubChem CID51457672
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name(10R,11R,15S,16R)-13-tert-butyl-8-methyl-16-(4-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCC1=C[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N2c2ccccc21
InChIInChI=1S/C26H25N3O5/c1-14-13-19-20-21(25(32)28(24(20)31)26(2,3)4)22(27(19)18-8-6-5-7-17(14)18)23(30)15-9-11-16(12-10-15)29(33)34/h5-13,19-22H,1-4H3/t19-,20+,21+,22-/m1/s1
InChIKeyGJFQMAPHCKNEHN-CLAROIROSA-N
XLogP3.85
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,11R,15S,16R)-13-tert-butyl-8-methyl-16-(4-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10R,11R,15R,16R)-13-tert-butyl-8-methyl-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124771499
(10S,11S,15R,16S)-13-butyl-8-methyl-16-(4-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51450179
(10R,11R,15R,16R)-13-(3-methoxypropyl)-8-methyl-16-(4-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 27806709
(10S,11R,15S,16S)-16-benzoyl-13-butyl-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124837339
(10S,11R,15S,16S)-16-benzoyl-13-[(2S)-butan-2-yl]-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124870424
(10R,11R,15S,16S)-13-butyl-16-(4-chlorobenzoyl)-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124770994
(10S,11R,15S,16S)-16-(4-methoxybenzoyl)-8-methyl-13-prop-2-enyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124903783
(10R,11R,15R,16R)-16-(4-chlorobenzoyl)-13-(3-methoxypropyl)-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 27722090
(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
(1'S,2'R,3S,3'aS)-2'-(4-fluorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124827041
2'-(4-fluorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 4916940
(1'S,2'S,3S,3'aS)-2'-(4-fluorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100866443

Frequently Asked Questions

What is the IUPAC name of (10R,11R,15S,16R)-13-tert-butyl-8-methyl-16-(4-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The IUPAC name of (10R,11R,15S,16R)-13-tert-butyl-8-methyl-16-(4-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 51457672) is (10R,11R,15S,16R)-13-tert-butyl-8-methyl-16-(4-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.
What is the SMILES notation for (10R,11R,15S,16R)-13-tert-butyl-8-methyl-16-(4-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The canonical SMILES for (10R,11R,15S,16R)-13-tert-butyl-8-methyl-16-(4-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is CC1=C[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N2c2ccccc21.
What is the InChIKey of (10R,11R,15S,16R)-13-tert-butyl-8-methyl-16-(4-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The InChIKey is GJFQMAPHCKNEHN-CLAROIROSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-14-13-19-20-21(25(32)28(24(20)31)26(2,3)4)22(27(19)18-8-6-5-7-17(14)18)23(30)15-9-11-16(12-10-15)29(33)34/h5-13,19-22H,1-4H3/t19-,20+,21+,22-/m1/s1.
What are the key properties of (10R,11R,15S,16R)-13-tert-butyl-8-methyl-16-(4-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
(10R,11R,15S,16R)-13-tert-butyl-8-methyl-16-(4-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 459.50 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11R,15S,16R)-13-tert-butyl-8-methyl-16-(4-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 51457672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).