1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]methanone

C27H30N6O6 — CID 94841039

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]methanone
SMILESCOc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CCC5(CC4)OCCO5)cc1)N(C)CC3)OCO2
InChIInChI=1S/C27H30N6O6/c1-31-10-7-18-15-20-23(37-16-36-20)24(35-2)21(18)22(31)25-28-29-30-33(25)19-5-3-17(4-6-19)26(34)32-11-8-27(9-12-32)38-13-14-39-27/h3-6,15,22H,7-14,16H2,1-2H3/t22-/m1/s1
InChIKeyWHLILBUZFPKTKY-JOCHJYFZSA-N
MW534.57 g/mol
LogP1.96
Rot. Bonds4

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]methanone (PubChem CID 94841039) has the molecular formula C27H30N6O6 and a molecular weight of 534.57 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]methanone
PubChem CID94841039
Molecular FormulaC27H30N6O6
Molecular Weight534.57 g/mol
Exact Mass534.22
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]methanone
SMILESCOc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CCC5(CC4)OCCO5)cc1)N(C)CC3)OCO2
InChIInChI=1S/C27H30N6O6/c1-31-10-7-18-15-20-23(37-16-36-20)24(35-2)21(18)22(31)25-28-29-30-33(25)19-5-3-17(4-6-19)26(34)32-11-8-27(9-12-32)38-13-14-39-27/h3-6,15,22H,7-14,16H2,1-2H3/t22-/m1/s1
InChIKeyWHLILBUZFPKTKY-JOCHJYFZSA-N
XLogP1.96
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]methanone (CID 94841039) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]methanone is COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CCC5(CC4)OCCO5)cc1)N(C)CC3)OCO2.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]methanone?
The InChIKey is WHLILBUZFPKTKY-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30N6O6/c1-31-10-7-18-15-20-23(37-16-36-20)24(35-2)21(18)22(31)25-28-29-30-33(25)19-5-3-17(4-6-19)26(34)32-11-8-27(9-12-32)38-13-14-39-27/h3-6,15,22H,7-14,16H2,1-2H3/t22-/m1/s1.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]methanone has a molecular weight of 534.57 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]methanone is sourced from PubChem (CID 94841039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).