(4S)-4-(4-aminobutyl)-12-oxa-2,5-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6-dione

C18H27N3O3 — CID 58756788

IUPAC(4S)-4-(4-aminobutyl)-12-oxa-2,5-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6-dione
SMILESNCCCC[C@@H]1NC(=O)CCCCCOc2ccccc2NC1=O
InChIInChI=1S/C18H27N3O3/c19-12-6-5-9-15-18(23)21-14-8-3-4-10-16(14)24-13-7-1-2-11-17(22)20-15/h3-4,8,10,15H,1-2,5-7,9,11-13,19H2,(H,20,22)(H,21,23)/t15-/m0/s1
InChIKeyQSNNEZDJZZPQQU-HNNXBMFYSA-N
MW333.43 g/mol
LogP2.19
Rot. Bonds4

About (4S)-4-(4-aminobutyl)-12-oxa-2,5-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6-dione

(4S)-4-(4-aminobutyl)-12-oxa-2,5-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6-dione (PubChem CID 58756788) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (4S)-4-(4-aminobutyl)-12-oxa-2,5-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6-dione.

Molecular Properties

Compound Name(4S)-4-(4-aminobutyl)-12-oxa-2,5-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6-dione
PubChem CID58756788
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(4S)-4-(4-aminobutyl)-12-oxa-2,5-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6-dione
SMILESNCCCC[C@@H]1NC(=O)CCCCCOc2ccccc2NC1=O
InChIInChI=1S/C18H27N3O3/c19-12-6-5-9-15-18(23)21-14-8-3-4-10-16(14)24-13-7-1-2-11-17(22)20-15/h3-4,8,10,15H,1-2,5-7,9,11-13,19H2,(H,20,22)(H,21,23)/t15-/m0/s1
InChIKeyQSNNEZDJZZPQQU-HNNXBMFYSA-N
XLogP2.19
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-4-(4-aminobutyl)-12-oxa-2,5-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6-dione 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 (4S)-4-(4-aminobutyl)-12-oxa-2,5-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6-dione?
The IUPAC name of (4S)-4-(4-aminobutyl)-12-oxa-2,5-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6-dione (CID 58756788) is (4S)-4-(4-aminobutyl)-12-oxa-2,5-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6-dione.
What is the SMILES notation for (4S)-4-(4-aminobutyl)-12-oxa-2,5-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6-dione?
The canonical SMILES for (4S)-4-(4-aminobutyl)-12-oxa-2,5-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6-dione is NCCCC[C@@H]1NC(=O)CCCCCOc2ccccc2NC1=O.
What is the InChIKey of (4S)-4-(4-aminobutyl)-12-oxa-2,5-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6-dione?
The InChIKey is QSNNEZDJZZPQQU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N3O3/c19-12-6-5-9-15-18(23)21-14-8-3-4-10-16(14)24-13-7-1-2-11-17(22)20-15/h3-4,8,10,15H,1-2,5-7,9,11-13,19H2,(H,20,22)(H,21,23)/t15-/m0/s1.
What are the key properties of (4S)-4-(4-aminobutyl)-12-oxa-2,5-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6-dione?
(4S)-4-(4-aminobutyl)-12-oxa-2,5-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6-dione has a molecular weight of 333.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-aminobutyl)-12-oxa-2,5-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3,6-dione is sourced from PubChem (CID 58756788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).