(5R,12S)-3-benzyl-3-azaheptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaene-2,4-dione

C33H23NO2 — CID 11236643

IUPAC(5R,12S)-3-benzyl-3-azaheptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaene-2,4-dione
SMILESO=C1N(Cc2ccccc2)C(=O)[C@]23C=C[C@H](c4ccccc42)C2c4ccccc4C13c1ccccc12
InChIInChI=1S/C33H23NO2/c35-30-32-19-18-23(22-12-4-7-15-26(22)32)29-24-13-5-8-16-27(24)33(32,28-17-9-6-14-25(28)29)31(36)34(30)20-21-10-2-1-3-11-21/h1-19,23,29H,20H2/t23-,29?,32+,33?/m1/s1
InChIKeyPQMVKNHRWFZRRF-YXOGJLOMSA-N
MW465.55 g/mol
LogP5.59
Rot. Bonds2

About (5R,12S)-3-benzyl-3-azaheptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaene-2,4-dione

(5R,12S)-3-benzyl-3-azaheptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaene-2,4-dione (PubChem CID 11236643) has the molecular formula C33H23NO2 and a molecular weight of 465.55 g/mol. Its IUPAC name is (5R,12S)-3-benzyl-3-azaheptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaene-2,4-dione.

Molecular Properties

Compound Name(5R,12S)-3-benzyl-3-azaheptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaene-2,4-dione
PubChem CID11236643
Molecular FormulaC33H23NO2
Molecular Weight465.55 g/mol
Exact Mass465.17
IUPAC Name(5R,12S)-3-benzyl-3-azaheptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaene-2,4-dione
SMILESO=C1N(Cc2ccccc2)C(=O)[C@]23C=C[C@H](c4ccccc42)C2c4ccccc4C13c1ccccc12
InChIInChI=1S/C33H23NO2/c35-30-32-19-18-23(22-12-4-7-15-26(22)32)29-24-13-5-8-16-27(24)33(32,28-17-9-6-14-25(28)29)31(36)34(30)20-21-10-2-1-3-11-21/h1-19,23,29H,20H2/t23-,29?,32+,33?/m1/s1
InChIKeyPQMVKNHRWFZRRF-YXOGJLOMSA-N
XLogP5.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R,12S)-3-benzyl-3-azaheptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaene-2,4-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

(1S,8S,9S,10R)-12-benzyl-9-phenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione
CID 10644179
(1S,8R,10R)-12-benzyl-9,9-diphenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione
CID 10766670
1-benzyl-3,3,4,4,5,5-hexafluoropiperidine-2,6-dione
CID 86616586
(15S,19R)-17-benzyl-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40558610
17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 2872928
(15S,19R)-17-benzyl-1-ethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1131185
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
2'-benzylspiro[2H-isoindole-3,4'-3a,8b-dihydroindeno[1,2-c]pyrrole]-1,1',3'-trione
CID 142745047
(3R,4S)-3-amino-1-benzyl-4-(2-chlorophenyl)azetidin-2-one
CID 124504268
21-benzyl-16,17,21-triazahexacyclo[6.6.5.315,19.02,7.09,14.015,19]docosa-2,4,6,9,11,13,16-heptaene-20,22-dione
CID 5138664
(2R)-1'-benzyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1-dicarbonitrile
CID 102045340
(3S,4S)-3-amino-1-benzyl-4-phenylazetidin-2-one
CID 40999549

Frequently Asked Questions

What is the IUPAC name of (5R,12S)-3-benzyl-3-azaheptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaene-2,4-dione?
The IUPAC name of (5R,12S)-3-benzyl-3-azaheptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaene-2,4-dione (CID 11236643) is (5R,12S)-3-benzyl-3-azaheptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaene-2,4-dione.
What is the SMILES notation for (5R,12S)-3-benzyl-3-azaheptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaene-2,4-dione?
The canonical SMILES for (5R,12S)-3-benzyl-3-azaheptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaene-2,4-dione is O=C1N(Cc2ccccc2)C(=O)[C@]23C=C[C@H](c4ccccc42)C2c4ccccc4C13c1ccccc12.
What is the InChIKey of (5R,12S)-3-benzyl-3-azaheptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaene-2,4-dione?
The InChIKey is PQMVKNHRWFZRRF-YXOGJLOMSA-N. The full InChI is InChI=1S/C33H23NO2/c35-30-32-19-18-23(22-12-4-7-15-26(22)32)29-24-13-5-8-16-27(24)33(32,28-17-9-6-14-25(28)29)31(36)34(30)20-21-10-2-1-3-11-21/h1-19,23,29H,20H2/t23-,29?,32+,33?/m1/s1.
What are the key properties of (5R,12S)-3-benzyl-3-azaheptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaene-2,4-dione?
(5R,12S)-3-benzyl-3-azaheptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaene-2,4-dione has a molecular weight of 465.55 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,12S)-3-benzyl-3-azaheptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaene-2,4-dione is sourced from PubChem (CID 11236643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).