3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C22H29N3O5 — CID 7567657

IUPAC3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN1C(=O)NC3(CCC(C)CC3)C1=O)CC2
InChIInChI=1S/C22H29N3O5/c1-14-4-7-22(8-5-14)20(27)25(21(28)23-22)13-19(26)24-9-6-15-10-17(29-2)18(30-3)11-16(15)12-24/h10-11,14H,4-9,12-13H2,1-3H3,(H,23,28)
InChIKeyKHKISOHORYRTKH-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.09
Rot. Bonds4

About 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 7567657) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID7567657
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN1C(=O)NC3(CCC(C)CC3)C1=O)CC2
InChIInChI=1S/C22H29N3O5/c1-14-4-7-22(8-5-14)20(27)25(21(28)23-22)13-19(26)24-9-6-15-10-17(29-2)18(30-3)11-16(15)12-24/h10-11,14H,4-9,12-13H2,1-3H3,(H,23,28)
InChIKeyKHKISOHORYRTKH-UHFFFAOYSA-N
XLogP2.09
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Moexiprilat
CID 55331
(S)-2-Amino-4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-YL)-1-(isoindolin-2-YL)butane-1,4-dione
CID 23646033
Act-335827
CID 54765113
N-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 5302342
Idanpramine
CID 58521
(2S)-1-(2-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11689866
N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2088214
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 2622634
2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3407137
5-(6-Methoxynaphthalen-2-yl)-5-methyl-3-(2-oxo-2-piperidin-1-ylethyl)imidazolidine-2,4-dione
CID 4881011
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(propylcarbamoyl)acetamide
CID 16273759
1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-4-methylpyrrolidin-2-one
CID 11164254

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 7567657) is 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)NC3(CCC(C)CC3)C1=O)CC2.
What is the InChIKey of 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is KHKISOHORYRTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-14-4-7-22(8-5-14)20(27)25(21(28)23-22)13-19(26)24-9-6-15-10-17(29-2)18(30-3)11-16(15)12-24/h10-11,14H,4-9,12-13H2,1-3H3,(H,23,28).
What are the key properties of 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 415.49 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 7567657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).