N-[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]acetamide

C21H22N6O4 — CID 29093805

IUPACN-[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]acetamide
SMILESCOc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(NC(C)=O)cc1)N(C)CC3)OCO2
InChIInChI=1S/C21H22N6O4/c1-12(28)22-14-4-6-15(7-5-14)27-21(23-24-25-27)18-17-13(8-9-26(18)2)10-16-19(20(17)29-3)31-11-30-16/h4-7,10,18H,8-9,11H2,1-3H3,(H,22,28)/t18-/m0/s1
InChIKeyCCNOJBXBEPSZSE-SFHVURJKSA-N
MW422.45 g/mol
LogP1.94
Rot. Bonds4

About N-[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]acetamide

N-[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]acetamide (PubChem CID 29093805) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]acetamide
PubChem CID29093805
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC NameN-[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]acetamide
SMILESCOc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(NC(C)=O)cc1)N(C)CC3)OCO2
InChIInChI=1S/C21H22N6O4/c1-12(28)22-14-4-6-15(7-5-14)27-21(23-24-25-27)18-17-13(8-9-26(18)2)10-16-19(20(17)29-3)31-11-30-16/h4-7,10,18H,8-9,11H2,1-3H3,(H,22,28)/t18-/m0/s1
InChIKeyCCNOJBXBEPSZSE-SFHVURJKSA-N
XLogP1.94
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]acetamide 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 N-[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]acetamide (CID 29093805) is N-[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]acetamide is COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(NC(C)=O)cc1)N(C)CC3)OCO2.
What is the InChIKey of N-[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]acetamide?
The InChIKey is CCNOJBXBEPSZSE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-12(28)22-14-4-6-15(7-5-14)27-21(23-24-25-27)18-17-13(8-9-26(18)2)10-16-19(20(17)29-3)31-11-30-16/h4-7,10,18H,8-9,11H2,1-3H3,(H,22,28)/t18-/m0/s1.
What are the key properties of N-[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]acetamide?
N-[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]acetamide has a molecular weight of 422.45 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 29093805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).