3-(isoquinolin-6-ylmethyl)-11-methoxy-7,15-dimethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione

C28H39N3O4 — CID 174272207

IUPAC3-(isoquinolin-6-ylmethyl)-11-methoxy-7,15-dimethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione
SMILESCOC1CCCN(C)C2(CCN(Cc3ccc4cnccc4c3)CC2)COC(=O)C(C)C(=O)CC1
InChIInChI=1S/C28H39N3O4/c1-21-26(32)9-8-25(34-3)5-4-14-30(2)28(20-35-27(21)33)11-15-31(16-12-28)19-22-6-7-24-18-29-13-10-23(24)17-22/h6-7,10,13,17-18,21,25H,4-5,8-9,11-12,14-16,19-20H2,1-3H3
InChIKeyGWBQCCBTSZLCFI-UHFFFAOYSA-N
MW481.64 g/mol
LogP3.84
Rot. Bonds3

About 3-(isoquinolin-6-ylmethyl)-11-methoxy-7,15-dimethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione

3-(isoquinolin-6-ylmethyl)-11-methoxy-7,15-dimethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione (PubChem CID 174272207) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is 3-(isoquinolin-6-ylmethyl)-11-methoxy-7,15-dimethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione.

Molecular Properties

Compound Name3-(isoquinolin-6-ylmethyl)-11-methoxy-7,15-dimethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione
PubChem CID174272207
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Name3-(isoquinolin-6-ylmethyl)-11-methoxy-7,15-dimethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione
SMILESCOC1CCCN(C)C2(CCN(Cc3ccc4cnccc4c3)CC2)COC(=O)C(C)C(=O)CC1
InChIInChI=1S/C28H39N3O4/c1-21-26(32)9-8-25(34-3)5-4-14-30(2)28(20-35-27(21)33)11-15-31(16-12-28)19-22-6-7-24-18-29-13-10-23(24)17-22/h6-7,10,13,17-18,21,25H,4-5,8-9,11-12,14-16,19-20H2,1-3H3
InChIKeyGWBQCCBTSZLCFI-UHFFFAOYSA-N
XLogP3.84
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(isoquinolin-6-ylmethyl)-11-methoxy-7,15-dimethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione?
The IUPAC name of 3-(isoquinolin-6-ylmethyl)-11-methoxy-7,15-dimethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione (CID 174272207) is 3-(isoquinolin-6-ylmethyl)-11-methoxy-7,15-dimethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione.
What is the SMILES notation for 3-(isoquinolin-6-ylmethyl)-11-methoxy-7,15-dimethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione?
The canonical SMILES for 3-(isoquinolin-6-ylmethyl)-11-methoxy-7,15-dimethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione is COC1CCCN(C)C2(CCN(Cc3ccc4cnccc4c3)CC2)COC(=O)C(C)C(=O)CC1.
What is the InChIKey of 3-(isoquinolin-6-ylmethyl)-11-methoxy-7,15-dimethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione?
The InChIKey is GWBQCCBTSZLCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-21-26(32)9-8-25(34-3)5-4-14-30(2)28(20-35-27(21)33)11-15-31(16-12-28)19-22-6-7-24-18-29-13-10-23(24)17-22/h6-7,10,13,17-18,21,25H,4-5,8-9,11-12,14-16,19-20H2,1-3H3.
What are the key properties of 3-(isoquinolin-6-ylmethyl)-11-methoxy-7,15-dimethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione?
3-(isoquinolin-6-ylmethyl)-11-methoxy-7,15-dimethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione has a molecular weight of 481.64 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isoquinolin-6-ylmethyl)-11-methoxy-7,15-dimethyl-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione is sourced from PubChem (CID 174272207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).