7-[6-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carboximidamide

C28H33N5O3S — CID 139880563

IUPAC7-[6-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2ccc(C3CCc4cc(OC5CCN(/C(C)=N/[H])C5)ccc4N3S(=O)(=O)CC)cc2c1
InChIInChI=1S/C28H33N5O3S/c1-3-37(34,35)33-26(20-6-4-19-5-7-22(28(30)31)15-23(19)14-20)10-8-21-16-24(9-11-27(21)33)36-25-12-13-32(17-25)18(2)29/h4-7,9,11,14-16,25-26,29H,3,8,10,12-13,17H2,1-2H3,(H3,30,31)/b29-18+
InChIKeyVMDUBGIWCOMIEJ-RDRPBHBLSA-N
MW519.67 g/mol
LogP4.42
Rot. Bonds6

About 7-[6-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carboximidamide

7-[6-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carboximidamide (PubChem CID 139880563) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is 7-[6-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carboximidamide.

Molecular Properties

Compound Name7-[6-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carboximidamide
PubChem CID139880563
Molecular FormulaC28H33N5O3S
Molecular Weight519.67 g/mol
Exact Mass519.23
IUPAC Name7-[6-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2ccc(C3CCc4cc(OC5CCN(/C(C)=N/[H])C5)ccc4N3S(=O)(=O)CC)cc2c1
InChIInChI=1S/C28H33N5O3S/c1-3-37(34,35)33-26(20-6-4-19-5-7-22(28(30)31)15-23(19)14-20)10-8-21-16-24(9-11-27(21)33)36-25-12-13-32(17-25)18(2)29/h4-7,9,11,14-16,25-26,29H,3,8,10,12-13,17H2,1-2H3,(H3,30,31)/b29-18+
InChIKeyVMDUBGIWCOMIEJ-RDRPBHBLSA-N
XLogP4.42
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[6-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carboximidamide with MolForge

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

Launch Full Analysis

Related Compounds

3-[(E)-2-[5-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide;dihydrochloride
CID 139910712
7-[5-[[(2S)-1-ethanimidoylpyrrolidin-2-yl]methoxy]-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide
CID 139880534
7-[5-[[(2R)-1-ethanimidoylpyrrolidin-2-yl]methoxy]-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride
CID 139880575
3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide
CID 23659198
7-[1-ethylsulfonyl-5-[[(2R)-pyrrolidin-2-yl]methoxy]-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride
CID 139880602
7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide
CID 22944153
[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
CID 67593451
ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate
CID 85082286
3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]but-1-enyl]benzenecarboximidamide;dihydrochloride
CID 23659783
ethyl 2-[[2-[2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate
CID 74082067
ethyl 2-[[2-[(E)-2-(5-carbamimidoyl-2-hydroxyphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate
CID 135794249
3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]-3-methoxyprop-1-enyl]benzenecarboximidamide
CID 139910750

Frequently Asked Questions

What is the IUPAC name of 7-[6-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carboximidamide?
The IUPAC name of 7-[6-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carboximidamide (CID 139880563) is 7-[6-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carboximidamide.
What is the SMILES notation for 7-[6-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carboximidamide?
The canonical SMILES for 7-[6-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carboximidamide is [H]/N=C(\N)c1ccc2ccc(C3CCc4cc(OC5CCN(/C(C)=N/[H])C5)ccc4N3S(=O)(=O)CC)cc2c1.
What is the InChIKey of 7-[6-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carboximidamide?
The InChIKey is VMDUBGIWCOMIEJ-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-3-37(34,35)33-26(20-6-4-19-5-7-22(28(30)31)15-23(19)14-20)10-8-21-16-24(9-11-27(21)33)36-25-12-13-32(17-25)18(2)29/h4-7,9,11,14-16,25-26,29H,3,8,10,12-13,17H2,1-2H3,(H3,30,31)/b29-18+.
What are the key properties of 7-[6-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carboximidamide?
7-[6-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carboximidamide has a molecular weight of 519.67 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carboximidamide is sourced from PubChem (CID 139880563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).