4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one

C27H32N2O7 — CID 3243059

IUPAC4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(C2C(C(=O)N3CCC4(CC3)OCCO4)c3cc(OC)c(OC)cc3C(=O)N2C)cc1
InChIInChI=1S/C27H32N2O7/c1-28-24(17-5-7-18(32-2)8-6-17)23(19-15-21(33-3)22(34-4)16-20(19)25(28)30)26(31)29-11-9-27(10-12-29)35-13-14-36-27/h5-8,15-16,23-24H,9-14H2,1-4H3
InChIKeyGVURKEOYKFTSNU-UHFFFAOYSA-N
MW496.56 g/mol
LogP2.99
Rot. Bonds5

About 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one

4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 3243059) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID3243059
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Name4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(C2C(C(=O)N3CCC4(CC3)OCCO4)c3cc(OC)c(OC)cc3C(=O)N2C)cc1
InChIInChI=1S/C27H32N2O7/c1-28-24(17-5-7-18(32-2)8-6-17)23(19-15-21(33-3)22(34-4)16-20(19)25(28)30)26(31)29-11-9-27(10-12-29)35-13-14-36-27/h5-8,15-16,23-24H,9-14H2,1-4H3
InChIKeyGVURKEOYKFTSNU-UHFFFAOYSA-N
XLogP2.99
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

Benzquinamide
CID 2342
Indotecan
CID 11533060
Benzquinamide Hydrochloride
CID 76963258
1,3-benzodioxol-5-yl(3,4-dihydroisoquinolin-2(1H)-yl)methanone
CID 661117
Chrysosporazine C
CID 146683260
8-Oxopseudopalmatine
CID 392605
4-[(4-cyclohexylpiperazin-1-yl)carbonyl]-2-isobutyl-6,7-dimethoxyisoquinolin-1(2H)-one
CID 3242443
(4-methoxyphenyl)(7-methyl-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8(7H)-yl)methanone
CID 16405434
2-[3-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-3-oxo-propyl]-benzo[de]isoquinoline-1,3-dione
CID 2906407
Chrysosporazine B
CID 146683259
16-Methoxy-15-(3-morpholin-4-ylpropoxy)-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
CID 86765193
16-Methoxy-20-(3-morpholin-4-ylpropyl)-15-(3-piperidin-1-ylpropoxy)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
CID 86765194

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one (CID 3243059) is 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one is COc1ccc(C2C(C(=O)N3CCC4(CC3)OCCO4)c3cc(OC)c(OC)cc3C(=O)N2C)cc1.
What is the InChIKey of 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is GVURKEOYKFTSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-28-24(17-5-7-18(32-2)8-6-17)23(19-15-21(33-3)22(34-4)16-20(19)25(28)30)26(31)29-11-9-27(10-12-29)35-13-14-36-27/h5-8,15-16,23-24H,9-14H2,1-4H3.
What are the key properties of 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one?
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 496.56 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 3243059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).