(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

C26H25N3O6 — CID 27806709

IUPAC(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
SMILESCOCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)N1c3ccccc3C(C)=C[C@H]21
InChIInChI=1S/C26H25N3O6/c1-15-14-20-21-22(26(32)27(25(21)31)12-5-13-35-2)23(28(20)19-7-4-3-6-18(15)19)24(30)16-8-10-17(11-9-16)29(33)34/h3-4,6-11,14,20-23H,5,12-13H2,1-2H3/t20-,21+,22-,23-/m1/s1
InChIKeyRXMKFCDYQNGMFF-KAOXLYBCSA-N
MW475.50 g/mol
LogP3.09
Rot. Bonds7

About (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

(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 (PubChem CID 27806709) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID27806709
Molecular FormulaC26H25N3O6
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC Name(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
SMILESCOCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)N1c3ccccc3C(C)=C[C@H]21
InChIInChI=1S/C26H25N3O6/c1-15-14-20-21-22(26(32)27(25(21)31)12-5-13-35-2)23(28(20)19-7-4-3-6-18(15)19)24(30)16-8-10-17(11-9-16)29(33)34/h3-4,6-11,14,20-23H,5,12-13H2,1-2H3/t20-,21+,22-,23-/m1/s1
InChIKeyRXMKFCDYQNGMFF-KAOXLYBCSA-N
XLogP3.09
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,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 with MolForge

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Related Compounds

(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)-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
(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
(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
(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
(10R,11R,15S,16S)-16-(2,2-dimethylpropanoyl)-13-(2-methoxyethyl)-8-methyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124773627
(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)-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
(10R,11R,15S,16S)-16-benzoyl-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 124790261
(10S,11R,15R,16S)-16-benzoyl-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51461012
(10S,11R,15R,16S)-16-(4-chlorobenzoyl)-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51461082
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)N1c3ccccc3C(C)=C[C@H]21.
What is the InChIKey of (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?
The InChIKey is RXMKFCDYQNGMFF-KAOXLYBCSA-N. The full InChI is InChI=1S/C26H25N3O6/c1-15-14-20-21-22(26(32)27(25(21)31)12-5-13-35-2)23(28(20)19-7-4-3-6-18(15)19)24(30)16-8-10-17(11-9-16)29(33)34/h3-4,6-11,14,20-23H,5,12-13H2,1-2H3/t20-,21+,22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.50 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 27806709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).