N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

C20H22N4O4 — CID 39497108

IUPACN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)N[C@H](C)c2ccc3c(c2)OCCCO3)c2c(=O)[nH]n(C)c2n1
InChIInChI=1S/C20H22N4O4/c1-11-9-14(17-18(21-11)24(3)23-20(17)26)19(25)22-12(2)13-5-6-15-16(10-13)28-8-4-7-27-15/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,22,25)(H,23,26)/t12-/m1/s1
InChIKeyIXOGGTLOJOUPIX-GFCCVEGCSA-N
MW382.42 g/mol
LogP2.22
Rot. Bonds3

About N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 39497108) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID39497108
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC NameN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)N[C@H](C)c2ccc3c(c2)OCCCO3)c2c(=O)[nH]n(C)c2n1
InChIInChI=1S/C20H22N4O4/c1-11-9-14(17-18(21-11)24(3)23-20(17)26)19(25)22-12(2)13-5-6-15-16(10-13)28-8-4-7-27-15/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,22,25)(H,23,26)/t12-/m1/s1
InChIKeyIXOGGTLOJOUPIX-GFCCVEGCSA-N
XLogP2.22
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 51537772
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 47019152
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 39946409
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylquinoline-4-carboxamide
CID 40811970
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 39496154
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide
CID 55567770
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 118779876
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 55580452
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 18114856
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 99785553
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55579404

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide (CID 39497108) is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)N[C@H](C)c2ccc3c(c2)OCCCO3)c2c(=O)[nH]n(C)c2n1.
What is the InChIKey of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is IXOGGTLOJOUPIX-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-11-9-14(17-18(21-11)24(3)23-20(17)26)19(25)22-12(2)13-5-6-15-16(10-13)28-8-4-7-27-15/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,22,25)(H,23,26)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 39497108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).