(4S,9R,18S)-1'-(oxan-4-yl)spiro[19-oxa-1,7,12,16-tetrazatricyclo[16.3.1.04,9]docosane-15,4'-piperidine]-2,13,17-trione

C26H43N5O5 — CID 146116590

IUPAC(4S,9R,18S)-1'-(oxan-4-yl)spiro[19-oxa-1,7,12,16-tetrazatricyclo[16.3.1.04,9]docosane-15,4'-piperidine]-2,13,17-trione
SMILESO=C1CC2(CCN(C3CCOCC3)CC2)NC(=O)[C@@H]2CN(CCO2)C(=O)C[C@@H]2CCNC[C@@H]2CCN1
InChIInChI=1S/C26H43N5O5/c32-23-16-26(5-9-30(10-6-26)21-3-12-35-13-4-21)29-25(34)22-18-31(11-14-36-22)24(33)15-19-1-7-27-17-20(19)2-8-28-23/h19-22,27H,1-18H2,(H,28,32)(H,29,34)/t19-,20-,22-/m0/s1
InChIKeyDTUGDTKUKWBXEG-ONTIZHBOSA-N
MW505.66 g/mol
LogP-0.13
Rot. Bonds1

About (4S,9R,18S)-1'-(oxan-4-yl)spiro[19-oxa-1,7,12,16-tetrazatricyclo[16.3.1.04,9]docosane-15,4'-piperidine]-2,13,17-trione

(4S,9R,18S)-1'-(oxan-4-yl)spiro[19-oxa-1,7,12,16-tetrazatricyclo[16.3.1.04,9]docosane-15,4'-piperidine]-2,13,17-trione (PubChem CID 146116590) has the molecular formula C26H43N5O5 and a molecular weight of 505.66 g/mol. Its IUPAC name is (4S,9R,18S)-1'-(oxan-4-yl)spiro[19-oxa-1,7,12,16-tetrazatricyclo[16.3.1.04,9]docosane-15,4'-piperidine]-2,13,17-trione.

Molecular Properties

Compound Name(4S,9R,18S)-1'-(oxan-4-yl)spiro[19-oxa-1,7,12,16-tetrazatricyclo[16.3.1.04,9]docosane-15,4'-piperidine]-2,13,17-trione
PubChem CID146116590
Molecular FormulaC26H43N5O5
Molecular Weight505.66 g/mol
Exact Mass505.33
IUPAC Name(4S,9R,18S)-1'-(oxan-4-yl)spiro[19-oxa-1,7,12,16-tetrazatricyclo[16.3.1.04,9]docosane-15,4'-piperidine]-2,13,17-trione
SMILESO=C1CC2(CCN(C3CCOCC3)CC2)NC(=O)[C@@H]2CN(CCO2)C(=O)C[C@@H]2CCNC[C@@H]2CCN1
InChIInChI=1S/C26H43N5O5/c32-23-16-26(5-9-30(10-6-26)21-3-12-35-13-4-21)29-25(34)22-18-31(11-14-36-22)24(33)15-19-1-7-27-17-20(19)2-8-28-23/h19-22,27H,1-18H2,(H,28,32)(H,29,34)/t19-,20-,22-/m0/s1
InChIKeyDTUGDTKUKWBXEG-ONTIZHBOSA-N
XLogP-0.13
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S,9R,18S)-1'-(oxan-4-yl)spiro[19-oxa-1,7,12,16-tetrazatricyclo[16.3.1.04,9]docosane-15,4'-piperidine]-2,13,17-trione 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,9R,18S)-1'-(oxan-4-yl)spiro[19-oxa-1,7,12,16-tetrazatricyclo[16.3.1.04,9]docosane-15,4'-piperidine]-2,13,17-trione?
The IUPAC name of (4S,9R,18S)-1'-(oxan-4-yl)spiro[19-oxa-1,7,12,16-tetrazatricyclo[16.3.1.04,9]docosane-15,4'-piperidine]-2,13,17-trione (CID 146116590) is (4S,9R,18S)-1'-(oxan-4-yl)spiro[19-oxa-1,7,12,16-tetrazatricyclo[16.3.1.04,9]docosane-15,4'-piperidine]-2,13,17-trione.
What is the SMILES notation for (4S,9R,18S)-1'-(oxan-4-yl)spiro[19-oxa-1,7,12,16-tetrazatricyclo[16.3.1.04,9]docosane-15,4'-piperidine]-2,13,17-trione?
The canonical SMILES for (4S,9R,18S)-1'-(oxan-4-yl)spiro[19-oxa-1,7,12,16-tetrazatricyclo[16.3.1.04,9]docosane-15,4'-piperidine]-2,13,17-trione is O=C1CC2(CCN(C3CCOCC3)CC2)NC(=O)[C@@H]2CN(CCO2)C(=O)C[C@@H]2CCNC[C@@H]2CCN1.
What is the InChIKey of (4S,9R,18S)-1'-(oxan-4-yl)spiro[19-oxa-1,7,12,16-tetrazatricyclo[16.3.1.04,9]docosane-15,4'-piperidine]-2,13,17-trione?
The InChIKey is DTUGDTKUKWBXEG-ONTIZHBOSA-N. The full InChI is InChI=1S/C26H43N5O5/c32-23-16-26(5-9-30(10-6-26)21-3-12-35-13-4-21)29-25(34)22-18-31(11-14-36-22)24(33)15-19-1-7-27-17-20(19)2-8-28-23/h19-22,27H,1-18H2,(H,28,32)(H,29,34)/t19-,20-,22-/m0/s1.
What are the key properties of (4S,9R,18S)-1'-(oxan-4-yl)spiro[19-oxa-1,7,12,16-tetrazatricyclo[16.3.1.04,9]docosane-15,4'-piperidine]-2,13,17-trione?
(4S,9R,18S)-1'-(oxan-4-yl)spiro[19-oxa-1,7,12,16-tetrazatricyclo[16.3.1.04,9]docosane-15,4'-piperidine]-2,13,17-trione has a molecular weight of 505.66 g/mol, XLogP of -0.13, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9R,18S)-1'-(oxan-4-yl)spiro[19-oxa-1,7,12,16-tetrazatricyclo[16.3.1.04,9]docosane-15,4'-piperidine]-2,13,17-trione is sourced from PubChem (CID 146116590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).