4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C21H29N3O3 — CID 72915228

IUPAC4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCOc1ccc2c(c1)C=C(CN1CCN(C)C3(CCNC(=O)CC3)C1)CO2
InChIInChI=1S/C21H29N3O3/c1-23-9-10-24(15-21(23)6-5-20(25)22-8-7-21)13-16-11-17-12-18(26-2)3-4-19(17)27-14-16/h3-4,11-12H,5-10,13-15H2,1-2H3,(H,22,25)
InChIKeyIIHUFHAQWKQRIO-UHFFFAOYSA-N
MW371.48 g/mol
LogP1.76
Rot. Bonds3

About 4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 72915228) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID72915228
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCOc1ccc2c(c1)C=C(CN1CCN(C)C3(CCNC(=O)CC3)C1)CO2
InChIInChI=1S/C21H29N3O3/c1-23-9-10-24(15-21(23)6-5-20(25)22-8-7-21)13-16-11-17-12-18(26-2)3-4-19(17)27-14-16/h3-4,11-12H,5-10,13-15H2,1-2H3,(H,22,25)
InChIKeyIIHUFHAQWKQRIO-UHFFFAOYSA-N
XLogP1.76
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one with MolForge

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Related Compounds

4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane
CID 139598716
(6S)-4-[(5-chloro-2,4-dimethoxyphenyl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97146191
1-methyl-4-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70725851
(6S)-1-methyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97155412
(3R,4S)-3-ethyl-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-methylpiperidin-4-ol
CID 133120080
[(3S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl]methanol
CID 25306756
(6R)-1-methyl-4-[(1-propylimidazol-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98788792
ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
CID 45212947
4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70736430
2-methyl-7-[(1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 70769771
3-chloro-6-[4-[(6-methoxy-2H-chromen-3-yl)methyl]piperazin-1-yl]pyridazine
CID 50980464
(3aR,5R,6R,7aS)-2-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172657224

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 72915228) is 4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is COc1ccc2c(c1)C=C(CN1CCN(C)C3(CCNC(=O)CC3)C1)CO2.
What is the InChIKey of 4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is IIHUFHAQWKQRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-23-9-10-24(15-21(23)6-5-20(25)22-8-7-21)13-16-11-17-12-18(26-2)3-4-19(17)27-14-16/h3-4,11-12H,5-10,13-15H2,1-2H3,(H,22,25).
What are the key properties of 4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 371.48 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-2H-chromen-3-yl)methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 72915228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).