[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone

C34H39N3O2 — CID 145172301

IUPAC[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
SMILESCC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)N3CC4C(C3)C4C(C)C)c-2cc1C
InChIInChI=1S/C34H39N3O2/c1-7-35-28-15-30-24(13-20(28)5)33(25-14-21(6)29(36-8-2)16-31(25)39-30)22-11-9-10-12-23(22)34(38)37-17-26-27(18-37)32(26)19(3)4/h9-16,19,26-27,32,35H,7-8,17-18H2,1-6H3/b36-29+
InChIKeyFPGCNXRVMVNOHQ-ZONNCAFXSA-N
MW521.71 g/mol
LogP7.15
Rot. Bonds6

About [2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone

[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone (PubChem CID 145172301) has the molecular formula C34H39N3O2 and a molecular weight of 521.71 g/mol. Its IUPAC name is [2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone.

Molecular Properties

Compound Name[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
PubChem CID145172301
Molecular FormulaC34H39N3O2
Molecular Weight521.71 g/mol
Exact Mass521.30
IUPAC Name[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
SMILESCC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)N3CC4C(C3)C4C(C)C)c-2cc1C
InChIInChI=1S/C34H39N3O2/c1-7-35-28-15-30-24(13-20(28)5)33(25-14-21(6)29(36-8-2)16-31(25)39-30)22-11-9-10-12-23(22)34(38)37-17-26-27(18-37)32(26)19(3)4/h9-16,19,26-27,32,35H,7-8,17-18H2,1-6H3/b36-29+
InChIKeyFPGCNXRVMVNOHQ-ZONNCAFXSA-N
XLogP7.15
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.71
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone 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

[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 122632683
methyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 90471804
(2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
CID 159685646
2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid
CID 144836869
benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate
CID 102005998
9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine
CID 129014576
methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
CID 58640833
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 70468877
methyl 2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
CID 102520268
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
CID 4061206
2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]-5-[12-(propan-2-ylcarbamoylamino)dodecylcarbamoyl]benzoate
CID 142176673
bis(ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate);5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-2-[4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
CID 170854106

Frequently Asked Questions

What is the IUPAC name of [2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone?
The IUPAC name of [2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone (CID 145172301) is [2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone.
What is the SMILES notation for [2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone?
The canonical SMILES for [2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone is CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)N3CC4C(C3)C4C(C)C)c-2cc1C.
What is the InChIKey of [2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone?
The InChIKey is FPGCNXRVMVNOHQ-ZONNCAFXSA-N. The full InChI is InChI=1S/C34H39N3O2/c1-7-35-28-15-30-24(13-20(28)5)33(25-14-21(6)29(36-8-2)16-31(25)39-30)22-11-9-10-12-23(22)34(38)37-17-26-27(18-37)32(26)19(3)4/h9-16,19,26-27,32,35H,7-8,17-18H2,1-6H3/b36-29+.
What are the key properties of [2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone?
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone has a molecular weight of 521.71 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone is sourced from PubChem (CID 145172301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).