N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]morpholine-4-carboximidamide;methyl N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]carbamimidothioate;hydroiodide

C43H46IN9OS — CID 159382549

IUPACN'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]morpholine-4-carboximidamide;methyl N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]carbamimidothioate;hydroiodide
SMILESCS/C(N)=N\c1ccc2nc(N[C@@H]3CCc4ccccc43)ccc2c1.I.N/C(=N\c1ccc2nc(N[C@@H]3CCc4ccccc43)ccc2c1)N1CCOCC1
InChIInChI=1S/C23H25N5O.C20H20N4S.HI/c24-23(28-11-13-29-14-12-28)25-18-7-9-20-17(15-18)6-10-22(26-20)27-21-8-5-16-3-1-2-4-19(16)21;1-25-20(21)22-15-8-10-17-14(12-15)7-11-19(23-17)24-18-9-6-13-4-2-3-5-16(13)18;/h1-4,6-7,9-10,15,21H,5,8,11-14H2,(H2,24,25)(H,26,27);2-5,7-8,10-12,18H,6,9H2,1H3,(H2,21,22)(H,23,24);1H/t21-;18-;/m11./s1
InChIKeyUTFYPVFTKNHMMZ-WMYICTDKSA-N
MW863.87 g/mol
LogP8.87
Rot. Bonds6

About N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]morpholine-4-carboximidamide;methyl N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]carbamimidothioate;hydroiodide

N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]morpholine-4-carboximidamide;methyl N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]carbamimidothioate;hydroiodide (PubChem CID 159382549) has the molecular formula C43H46IN9OS and a molecular weight of 863.87 g/mol. Its IUPAC name is N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]morpholine-4-carboximidamide;methyl N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]carbamimidothioate;hydroiodide.

Molecular Properties

Compound NameN'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]morpholine-4-carboximidamide;methyl N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]carbamimidothioate;hydroiodide
PubChem CID159382549
Molecular FormulaC43H46IN9OS
Molecular Weight863.87 g/mol
Exact Mass863.26
IUPAC NameN'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]morpholine-4-carboximidamide;methyl N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]carbamimidothioate;hydroiodide
SMILESCS/C(N)=N\c1ccc2nc(N[C@@H]3CCc4ccccc43)ccc2c1.I.N/C(=N\c1ccc2nc(N[C@@H]3CCc4ccccc43)ccc2c1)N1CCOCC1
InChIInChI=1S/C23H25N5O.C20H20N4S.HI/c24-23(28-11-13-29-14-12-28)25-18-7-9-20-17(15-18)6-10-22(26-20)27-21-8-5-16-3-1-2-4-19(16)21;1-25-20(21)22-15-8-10-17-14(12-15)7-11-19(23-17)24-18-9-6-13-4-2-3-5-16(13)18;/h1-4,6-7,9-10,15,21H,5,8,11-14H2,(H2,24,25)(H,26,27);2-5,7-8,10-12,18H,6,9H2,1H3,(H2,21,22)(H,23,24);1H/t21-;18-;/m11./s1
InChIKeyUTFYPVFTKNHMMZ-WMYICTDKSA-N
XLogP8.87
TPSA139.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.87
LogP ≤ 58.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]morpholine-4-carboximidamide;methyl N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]carbamimidothioate;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]morpholine-4-carboximidamide;methyl N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]carbamimidothioate;hydroiodide?
The IUPAC name of N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]morpholine-4-carboximidamide;methyl N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]carbamimidothioate;hydroiodide (CID 159382549) is N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]morpholine-4-carboximidamide;methyl N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]carbamimidothioate;hydroiodide.
What is the SMILES notation for N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]morpholine-4-carboximidamide;methyl N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]carbamimidothioate;hydroiodide?
The canonical SMILES for N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]morpholine-4-carboximidamide;methyl N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]carbamimidothioate;hydroiodide is CS/C(N)=N\c1ccc2nc(N[C@@H]3CCc4ccccc43)ccc2c1.I.N/C(=N\c1ccc2nc(N[C@@H]3CCc4ccccc43)ccc2c1)N1CCOCC1.
What is the InChIKey of N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]morpholine-4-carboximidamide;methyl N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]carbamimidothioate;hydroiodide?
The InChIKey is UTFYPVFTKNHMMZ-WMYICTDKSA-N. The full InChI is InChI=1S/C23H25N5O.C20H20N4S.HI/c24-23(28-11-13-29-14-12-28)25-18-7-9-20-17(15-18)6-10-22(26-20)27-21-8-5-16-3-1-2-4-19(16)21;1-25-20(21)22-15-8-10-17-14(12-15)7-11-19(23-17)24-18-9-6-13-4-2-3-5-16(13)18;/h1-4,6-7,9-10,15,21H,5,8,11-14H2,(H2,24,25)(H,26,27);2-5,7-8,10-12,18H,6,9H2,1H3,(H2,21,22)(H,23,24);1H/t21-;18-;/m11./s1.
What are the key properties of N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]morpholine-4-carboximidamide;methyl N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]carbamimidothioate;hydroiodide?
N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]morpholine-4-carboximidamide;methyl N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]carbamimidothioate;hydroiodide has a molecular weight of 863.87 g/mol, XLogP of 8.87, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]morpholine-4-carboximidamide;methyl N'-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]quinolin-6-yl]carbamimidothioate;hydroiodide is sourced from PubChem (CID 159382549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).