N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-6-oxo-1-propylpyridazine-3-carboxamide

C21H28N4O2 — CID 42957078

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-6-oxo-1-propylpyridazine-3-carboxamide
SMILESCCCn1nc(C(=O)NCC(CC)N2CCc3ccccc3C2)ccc1=O
InChIInChI=1S/C21H28N4O2/c1-3-12-25-20(26)10-9-19(23-25)21(27)22-14-18(4-2)24-13-11-16-7-5-6-8-17(16)15-24/h5-10,18H,3-4,11-15H2,1-2H3,(H,22,27)
InChIKeyDPMOOGQOMKKVJK-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.22
Rot. Bonds7

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-6-oxo-1-propylpyridazine-3-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-6-oxo-1-propylpyridazine-3-carboxamide (PubChem CID 42957078) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-6-oxo-1-propylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-6-oxo-1-propylpyridazine-3-carboxamide
PubChem CID42957078
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-6-oxo-1-propylpyridazine-3-carboxamide
SMILESCCCn1nc(C(=O)NCC(CC)N2CCc3ccccc3C2)ccc1=O
InChIInChI=1S/C21H28N4O2/c1-3-12-25-20(26)10-9-19(23-25)21(27)22-14-18(4-2)24-13-11-16-7-5-6-8-17(16)15-24/h5-10,18H,3-4,11-15H2,1-2H3,(H,22,27)
InChIKeyDPMOOGQOMKKVJK-UHFFFAOYSA-N
XLogP2.22
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-oxo-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]-1-propylpyridazine-3-carboxamide
CID 30333373
3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide
CID 46414260
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 46449260
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide
CID 39669627
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 100655568
5-bromo-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-carboxamide
CID 39669777
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methylfuran-3-carboxamide
CID 46414258
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide
CID 39672665
4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56563549
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 86929808
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide
CID 37184370
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610713

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-6-oxo-1-propylpyridazine-3-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-6-oxo-1-propylpyridazine-3-carboxamide (CID 42957078) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-6-oxo-1-propylpyridazine-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-6-oxo-1-propylpyridazine-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-6-oxo-1-propylpyridazine-3-carboxamide is CCCn1nc(C(=O)NCC(CC)N2CCc3ccccc3C2)ccc1=O.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-6-oxo-1-propylpyridazine-3-carboxamide?
The InChIKey is DPMOOGQOMKKVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-12-25-20(26)10-9-19(23-25)21(27)22-14-18(4-2)24-13-11-16-7-5-6-8-17(16)15-24/h5-10,18H,3-4,11-15H2,1-2H3,(H,22,27).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-6-oxo-1-propylpyridazine-3-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-6-oxo-1-propylpyridazine-3-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-6-oxo-1-propylpyridazine-3-carboxamide is sourced from PubChem (CID 42957078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).