4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one

C27H29N3O4 — CID 71169040

IUPAC4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one
SMILESCN1C(=O)c2ccccc2C(C(=O)N2CCC3(CC2)OCCO3)C1c1cn(C)c2ccccc12
InChIInChI=1S/C27H29N3O4/c1-28-17-21(18-7-5-6-10-22(18)28)24-23(19-8-3-4-9-20(19)25(31)29(24)2)26(32)30-13-11-27(12-14-30)33-15-16-34-27/h3-10,17,23-24H,11-16H2,1-2H3
InChIKeyABRJXYOOGSZGCK-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.45
Rot. Bonds2

About 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one

4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one (PubChem CID 71169040) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one
PubChem CID71169040
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one
SMILESCN1C(=O)c2ccccc2C(C(=O)N2CCC3(CC2)OCCO3)C1c1cn(C)c2ccccc12
InChIInChI=1S/C27H29N3O4/c1-28-17-21(18-7-5-6-10-22(18)28)24-23(19-8-3-4-9-20(19)25(31)29(24)2)26(32)30-13-11-27(12-14-30)33-15-16-34-27/h3-10,17,23-24H,11-16H2,1-2H3
InChIKeyABRJXYOOGSZGCK-UHFFFAOYSA-N
XLogP3.45
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one (CID 71169040) is 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one is CN1C(=O)c2ccccc2C(C(=O)N2CCC3(CC2)OCCO3)C1c1cn(C)c2ccccc12.
What is the InChIKey of 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is ABRJXYOOGSZGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-28-17-21(18-7-5-6-10-22(18)28)24-23(19-8-3-4-9-20(19)25(31)29(24)2)26(32)30-13-11-27(12-14-30)33-15-16-34-27/h3-10,17,23-24H,11-16H2,1-2H3.
What are the key properties of 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one?
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 459.55 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 71169040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).