N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methylideneamino)-2-methylimino-4-(2-methylsulfonylethylimino)butanamide

C21H31N5O4S — CID 123310003

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methylideneamino)-2-methylimino-4-(2-methylsulfonylethylimino)butanamide
SMILESC=N/C(C/C(=N\C)C(=O)NCC(O)CN1CCc2ccccc2C1)=N\CCS(C)(=O)=O
InChIInChI=1S/C21H31N5O4S/c1-22-19(12-20(23-2)24-9-11-31(3,29)30)21(28)25-13-18(27)15-26-10-8-16-6-4-5-7-17(16)14-26/h4-7,18,27H,2,8-15H2,1,3H3,(H,25,28)/b22-19+,24-20-
InChIKeyLPGZLOMMCZTTQY-WUHZBHCQSA-N
MW449.58 g/mol
LogP0.13
Rot. Bonds10

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methylideneamino)-2-methylimino-4-(2-methylsulfonylethylimino)butanamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methylideneamino)-2-methylimino-4-(2-methylsulfonylethylimino)butanamide (PubChem CID 123310003) has the molecular formula C21H31N5O4S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methylideneamino)-2-methylimino-4-(2-methylsulfonylethylimino)butanamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methylideneamino)-2-methylimino-4-(2-methylsulfonylethylimino)butanamide
PubChem CID123310003
Molecular FormulaC21H31N5O4S
Molecular Weight449.58 g/mol
Exact Mass449.21
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methylideneamino)-2-methylimino-4-(2-methylsulfonylethylimino)butanamide
SMILESC=N/C(C/C(=N\C)C(=O)NCC(O)CN1CCc2ccccc2C1)=N\CCS(C)(=O)=O
InChIInChI=1S/C21H31N5O4S/c1-22-19(12-20(23-2)24-9-11-31(3,29)30)21(28)25-13-18(27)15-26-10-8-16-6-4-5-7-17(16)14-26/h4-7,18,27H,2,8-15H2,1,3H3,(H,25,28)/b22-19+,24-20-
InChIKeyLPGZLOMMCZTTQY-WUHZBHCQSA-N
XLogP0.13
TPSA123.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3Z)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyliminohexa-3,5-dienamide
CID 126546457
(E)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(methylamino)-2-(methyliminomethyl)prop-2-enamide
CID 126546045
(E)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-fluoro-2-(methylideneamino)-4-methylimino-4-(oxetan-3-ylamino)but-2-enamide
CID 126724731
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide
CID 111439886
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide
CID 90328740
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane
CID 157197440
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
(Z)-4-amino-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenyliminobut-3-enamide
CID 139435385
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenylimino-2-(prop-2-enylideneamino)acetamide
CID 126546071
(3Z)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenyliminohexa-3,5-dienamide
CID 126546041
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydroindole-1-carboxamide
CID 142428204

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methylideneamino)-2-methylimino-4-(2-methylsulfonylethylimino)butanamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methylideneamino)-2-methylimino-4-(2-methylsulfonylethylimino)butanamide (CID 123310003) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methylideneamino)-2-methylimino-4-(2-methylsulfonylethylimino)butanamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methylideneamino)-2-methylimino-4-(2-methylsulfonylethylimino)butanamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methylideneamino)-2-methylimino-4-(2-methylsulfonylethylimino)butanamide is C=N/C(C/C(=N\C)C(=O)NCC(O)CN1CCc2ccccc2C1)=N\CCS(C)(=O)=O.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methylideneamino)-2-methylimino-4-(2-methylsulfonylethylimino)butanamide?
The InChIKey is LPGZLOMMCZTTQY-WUHZBHCQSA-N. The full InChI is InChI=1S/C21H31N5O4S/c1-22-19(12-20(23-2)24-9-11-31(3,29)30)21(28)25-13-18(27)15-26-10-8-16-6-4-5-7-17(16)14-26/h4-7,18,27H,2,8-15H2,1,3H3,(H,25,28)/b22-19+,24-20-.
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methylideneamino)-2-methylimino-4-(2-methylsulfonylethylimino)butanamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methylideneamino)-2-methylimino-4-(2-methylsulfonylethylimino)butanamide has a molecular weight of 449.58 g/mol, XLogP of 0.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methylideneamino)-2-methylimino-4-(2-methylsulfonylethylimino)butanamide is sourced from PubChem (CID 123310003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).