6-(2-aminoanilino)-13-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C24H24N2O4 — CID 45280587

IUPAC6-(2-aminoanilino)-13-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESNc1ccccc1Nc1ccc2c(c1)CCc1cc(OC[C@H](O)CO)ccc1C2=O
InChIInChI=1S/C24H24N2O4/c25-22-3-1-2-4-23(22)26-17-7-9-20-15(11-17)5-6-16-12-19(30-14-18(28)13-27)8-10-21(16)24(20)29/h1-4,7-12,18,26-28H,5-6,13-14,25H2/t18-/m1/s1
InChIKeyJMLGHHJFDZQXGM-GOSISDBHSA-N
MW404.47 g/mol
LogP3.07
Rot. Bonds6

About 6-(2-aminoanilino)-13-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

6-(2-aminoanilino)-13-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 45280587) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 6-(2-aminoanilino)-13-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name6-(2-aminoanilino)-13-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID45280587
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name6-(2-aminoanilino)-13-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESNc1ccccc1Nc1ccc2c(c1)CCc1cc(OC[C@H](O)CO)ccc1C2=O
InChIInChI=1S/C24H24N2O4/c25-22-3-1-2-4-23(22)26-17-7-9-20-15(11-17)5-6-16-12-19(30-14-18(28)13-27)8-10-21(16)24(20)29/h1-4,7-12,18,26-28H,5-6,13-14,25H2/t18-/m1/s1
InChIKeyJMLGHHJFDZQXGM-GOSISDBHSA-N
XLogP3.07
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(2-aminoanilino)-13-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one with MolForge

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Related Compounds

N-{5-[(7-{[(2r)-2,3-Dihydroxypropyl]oxy}-5-Oxo-10,11-Dihydro-5h-Dibenzo[a,D][7]annulen-2-Yl)amino]-2-Fluorophenyl}benzamide
CID 70678406
Skepinone-L
CID 45279963
2-(2-Amino-4-fluoroanilino)-7-methoxy-10,11-dihydrodibenzo[a,d]-cyclohepten-5-one
CID 45280411
2-Anilino-7-methoxy-10,11-dihydrodibenzo[a,d]-cyclohepten-5-one
CID 45280466
13-(4-Fluoro-3-methylanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 45280468
(S)-2-(2,4-Difluorophenylamino)-8-(2,2-dimethyl-[1,3]dioxolan-4-ylmethoxy)-10,11-dihydrodibenzo[a,d]cyclohepten-5-one
CID 45280584
8-(2-Aminophenylamino)-1-methoxy-10,11-dihydrodibenzo[a,d]cyclohepten-5-one
CID 45280641
13-(2-Aminoanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 60148471
2-(2,4-Difluorophenylamino)-8-methoxy-10,11-dihydrodibenzo[a,d]cyclo-hepten-5-one
CID 60167137
2-(2-Aminophenylamino)-8-methoxy-10,11-dihydrodibenzo[a,d]cyclohepten-5-one
CID 60167281
N-[5-[[14-[(2S)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]benzamide
CID 71545362
2-(2,4-Difluoroanilino)-7-(3-hydroxy-propoxy)-10,11-dihydrodibenzo[a,d]-cyclohepten-5-one
CID 45256216

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoanilino)-13-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 6-(2-aminoanilino)-13-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 45280587) is 6-(2-aminoanilino)-13-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 6-(2-aminoanilino)-13-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 6-(2-aminoanilino)-13-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is Nc1ccccc1Nc1ccc2c(c1)CCc1cc(OC[C@H](O)CO)ccc1C2=O.
What is the InChIKey of 6-(2-aminoanilino)-13-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is JMLGHHJFDZQXGM-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24N2O4/c25-22-3-1-2-4-23(22)26-17-7-9-20-15(11-17)5-6-16-12-19(30-14-18(28)13-27)8-10-21(16)24(20)29/h1-4,7-12,18,26-28H,5-6,13-14,25H2/t18-/m1/s1.
What are the key properties of 6-(2-aminoanilino)-13-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
6-(2-aminoanilino)-13-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 404.47 g/mol, XLogP of 3.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoanilino)-13-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 45280587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).