1-[2-[2-[[7-ethyl-6-[(1S)-2-methylcyclopropyl]quinolin-4-yl]amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one

C34H38N4OS — CID 152968434

IUPAC1-[2-[2-[[7-ethyl-6-[(1S)-2-methylcyclopropyl]quinolin-4-yl]amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one
SMILESCCc1cc2nccc(NCCN(C)CCNc3ccc(C)c4sc5ccccc5c(=O)c34)c2cc1[C@H]1CC1C
InChIInChI=1S/C34H38N4OS/c1-5-23-19-30-27(20-26(23)25-18-22(25)3)28(12-13-35-30)36-14-16-38(4)17-15-37-29-11-10-21(2)34-32(29)33(39)24-8-6-7-9-31(24)40-34/h6-13,19-20,22,25,37H,5,14-18H2,1-4H3,(H,35,36)/t22?,25-/m0/s1
InChIKeyURZFMDITTMEILC-TUXUZCGSSA-N
MW550.77 g/mol
LogP7.41
Rot. Bonds10

About 1-[2-[2-[[7-ethyl-6-[(1S)-2-methylcyclopropyl]quinolin-4-yl]amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one

1-[2-[2-[[7-ethyl-6-[(1S)-2-methylcyclopropyl]quinolin-4-yl]amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one (PubChem CID 152968434) has the molecular formula C34H38N4OS and a molecular weight of 550.77 g/mol. Its IUPAC name is 1-[2-[2-[[7-ethyl-6-[(1S)-2-methylcyclopropyl]quinolin-4-yl]amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one.

Molecular Properties

Compound Name1-[2-[2-[[7-ethyl-6-[(1S)-2-methylcyclopropyl]quinolin-4-yl]amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one
PubChem CID152968434
Molecular FormulaC34H38N4OS
Molecular Weight550.77 g/mol
Exact Mass550.28
IUPAC Name1-[2-[2-[[7-ethyl-6-[(1S)-2-methylcyclopropyl]quinolin-4-yl]amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one
SMILESCCc1cc2nccc(NCCN(C)CCNc3ccc(C)c4sc5ccccc5c(=O)c34)c2cc1[C@H]1CC1C
InChIInChI=1S/C34H38N4OS/c1-5-23-19-30-27(20-26(23)25-18-22(25)3)28(12-13-35-30)36-14-16-38(4)17-15-37-29-11-10-21(2)34-32(29)33(39)24-8-6-7-9-31(24)40-34/h6-13,19-20,22,25,37H,5,14-18H2,1-4H3,(H,35,36)/t22?,25-/m0/s1
InChIKeyURZFMDITTMEILC-TUXUZCGSSA-N
XLogP7.41
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.77
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one chloride
CID 5351142
1-[2-[ethyl(2-hydroxypropan-2-yl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
CID 11954300
1-[2-[butyl(2-hydroxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
CID 54601123
1-[2-[ethyl-(2-hydroxy-2-methoxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
CID 23618429
N-[[1-[2-(dimethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-N-methylformamide
CID 22915330
1-[1-(diethylamino)propan-2-ylamino]-4-methylthioxanthen-9-one;hydrochloride
CID 21144191
N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl](113C)methyl]methane(15N)sulfonamide
CID 10342947
6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-c]pyridin-10-one;ethane
CID 142807817
6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-b]pyridin-10-one
CID 59114351
N'-cyclopropyl-N'-methyl-N-quinolin-4-ylethane-1,2-diamine
CID 62979742
N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-2-methoxybenzenesulfonamide
CID 22915332
[benzenesulfonyl-[2-[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]ethyl]amino] methanesulfonate
CID 56988541

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[7-ethyl-6-[(1S)-2-methylcyclopropyl]quinolin-4-yl]amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one?
The IUPAC name of 1-[2-[2-[[7-ethyl-6-[(1S)-2-methylcyclopropyl]quinolin-4-yl]amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one (CID 152968434) is 1-[2-[2-[[7-ethyl-6-[(1S)-2-methylcyclopropyl]quinolin-4-yl]amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one.
What is the SMILES notation for 1-[2-[2-[[7-ethyl-6-[(1S)-2-methylcyclopropyl]quinolin-4-yl]amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one?
The canonical SMILES for 1-[2-[2-[[7-ethyl-6-[(1S)-2-methylcyclopropyl]quinolin-4-yl]amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one is CCc1cc2nccc(NCCN(C)CCNc3ccc(C)c4sc5ccccc5c(=O)c34)c2cc1[C@H]1CC1C.
What is the InChIKey of 1-[2-[2-[[7-ethyl-6-[(1S)-2-methylcyclopropyl]quinolin-4-yl]amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one?
The InChIKey is URZFMDITTMEILC-TUXUZCGSSA-N. The full InChI is InChI=1S/C34H38N4OS/c1-5-23-19-30-27(20-26(23)25-18-22(25)3)28(12-13-35-30)36-14-16-38(4)17-15-37-29-11-10-21(2)34-32(29)33(39)24-8-6-7-9-31(24)40-34/h6-13,19-20,22,25,37H,5,14-18H2,1-4H3,(H,35,36)/t22?,25-/m0/s1.
What are the key properties of 1-[2-[2-[[7-ethyl-6-[(1S)-2-methylcyclopropyl]quinolin-4-yl]amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one?
1-[2-[2-[[7-ethyl-6-[(1S)-2-methylcyclopropyl]quinolin-4-yl]amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one has a molecular weight of 550.77 g/mol, XLogP of 7.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[7-ethyl-6-[(1S)-2-methylcyclopropyl]quinolin-4-yl]amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one is sourced from PubChem (CID 152968434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).