2-[4-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butyl]isoindole-1,3-dione

C25H25N3O2 — CID 10250334

IUPAC2-[4-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1[C@H]2CC[C@@H]1c1c([nH]c3ccccc13)C2
InChIInChI=1S/C25H25N3O2/c29-24-17-7-1-2-8-18(17)25(30)28(24)14-6-5-13-27-16-11-12-22(27)23-19-9-3-4-10-20(19)26-21(23)15-16/h1-4,7-10,16,22,26H,5-6,11-15H2/t16-,22+/m0/s1
InChIKeyZFVCOZSVRXMIIP-KSFYIVLOSA-N
MW399.49 g/mol
LogP4.31
Rot. Bonds5

About 2-[4-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butyl]isoindole-1,3-dione

2-[4-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butyl]isoindole-1,3-dione (PubChem CID 10250334) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[4-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butyl]isoindole-1,3-dione
PubChem CID10250334
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name2-[4-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1[C@H]2CC[C@@H]1c1c([nH]c3ccccc13)C2
InChIInChI=1S/C25H25N3O2/c29-24-17-7-1-2-8-18(17)25(30)28(24)14-6-5-13-27-16-11-12-22(27)23-19-9-3-4-10-20(19)26-21(23)15-16/h1-4,7-10,16,22,26H,5-6,11-15H2/t16-,22+/m0/s1
InChIKeyZFVCOZSVRXMIIP-KSFYIVLOSA-N
XLogP4.31
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butyl]isoindole-1,3-dione with MolForge

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Related Compounds

15-[2-(1,3-dihydroisoindol-2-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid
CID 19791526
4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-(4-fluorophenyl)butan-1-one
CID 15149406
15-[2-(1,3-dihydroisoindol-2-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
CID 15149417
oxalic acid;16-(4-phenylbutyl)-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
CID 19791515
4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-thiophen-2-ylbutan-1-one
CID 15646159
5-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)pentan-1-one;oxalic acid
CID 70097482
5-[(1S,12R)-5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl]-1-(4-fluorophenyl)pentan-1-one
CID 15646163
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
1-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-(1H-indol-2-yl)butan-1-one
CID 10045507
2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 18187410
6-fluoro-3-[4-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)butyl]-1,2-benzoxazole
CID 15646191
2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione
CID 51531398

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butyl]isoindole-1,3-dione (CID 10250334) is 2-[4-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1[C@H]2CC[C@@H]1c1c([nH]c3ccccc13)C2.
What is the InChIKey of 2-[4-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butyl]isoindole-1,3-dione?
The InChIKey is ZFVCOZSVRXMIIP-KSFYIVLOSA-N. The full InChI is InChI=1S/C25H25N3O2/c29-24-17-7-1-2-8-18(17)25(30)28(24)14-6-5-13-27-16-11-12-22(27)23-19-9-3-4-10-20(19)26-21(23)15-16/h1-4,7-10,16,22,26H,5-6,11-15H2/t16-,22+/m0/s1.
What are the key properties of 2-[4-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butyl]isoindole-1,3-dione?
2-[4-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butyl]isoindole-1,3-dione has a molecular weight of 399.49 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 10250334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).