(2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-[7-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-7-oxoheptyl]cyclopentan-1-one

C35H50N2O3 — CID 71964308

IUPAC(2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-[7-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-7-oxoheptyl]cyclopentan-1-one
SMILESCCCCC[C@H](O)C=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCn2c3c(c4cc(C)ccc42)CCCC31
InChIInChI=1S/C35H50N2O3/c1-3-4-7-11-27(38)19-17-26-18-21-33(39)28(26)12-8-5-6-9-15-34(40)36-22-23-37-31-20-16-25(2)24-30(31)29-13-10-14-32(36)35(29)37/h16-17,19-20,24,26-28,32,38H,3-15,18,21-23H2,1-2H3/t26-,27-,28+,32?/m0/s1
InChIKeyISAFZCXFMHVCKN-YXUDPXNJSA-N
MW546.80 g/mol
LogP7.60
Rot. Bonds13

About (2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-[7-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-7-oxoheptyl]cyclopentan-1-one

(2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-[7-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-7-oxoheptyl]cyclopentan-1-one (PubChem CID 71964308) has the molecular formula C35H50N2O3 and a molecular weight of 546.80 g/mol. Its IUPAC name is (2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-[7-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-7-oxoheptyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-[7-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-7-oxoheptyl]cyclopentan-1-one
PubChem CID71964308
Molecular FormulaC35H50N2O3
Molecular Weight546.80 g/mol
Exact Mass546.38
IUPAC Name(2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-[7-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-7-oxoheptyl]cyclopentan-1-one
SMILESCCCCC[C@H](O)C=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCn2c3c(c4cc(C)ccc42)CCCC31
InChIInChI=1S/C35H50N2O3/c1-3-4-7-11-27(38)19-17-26-18-21-33(39)28(26)12-8-5-6-9-15-34(40)36-22-23-37-31-20-16-25(2)24-30(31)29-13-10-14-32(36)35(29)37/h16-17,19-20,24,26-28,32,38H,3-15,18,21-23H2,1-2H3/t26-,27-,28+,32?/m0/s1
InChIKeyISAFZCXFMHVCKN-YXUDPXNJSA-N
XLogP7.60
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-[7-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-7-oxoheptyl]cyclopentan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-[7-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-7-oxoheptyl]cyclopentan-1-one?
The IUPAC name of (2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-[7-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-7-oxoheptyl]cyclopentan-1-one (CID 71964308) is (2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-[7-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-7-oxoheptyl]cyclopentan-1-one.
What is the SMILES notation for (2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-[7-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-7-oxoheptyl]cyclopentan-1-one?
The canonical SMILES for (2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-[7-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-7-oxoheptyl]cyclopentan-1-one is CCCCC[C@H](O)C=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCn2c3c(c4cc(C)ccc42)CCCC31.
What is the InChIKey of (2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-[7-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-7-oxoheptyl]cyclopentan-1-one?
The InChIKey is ISAFZCXFMHVCKN-YXUDPXNJSA-N. The full InChI is InChI=1S/C35H50N2O3/c1-3-4-7-11-27(38)19-17-26-18-21-33(39)28(26)12-8-5-6-9-15-34(40)36-22-23-37-31-20-16-25(2)24-30(31)29-13-10-14-32(36)35(29)37/h16-17,19-20,24,26-28,32,38H,3-15,18,21-23H2,1-2H3/t26-,27-,28+,32?/m0/s1.
What are the key properties of (2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-[7-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-7-oxoheptyl]cyclopentan-1-one?
(2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-[7-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-7-oxoheptyl]cyclopentan-1-one has a molecular weight of 546.80 g/mol, XLogP of 7.60, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(3S)-3-hydroxyoct-1-enyl]-2-[7-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-7-oxoheptyl]cyclopentan-1-one is sourced from PubChem (CID 71964308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).