13-(2-aminoanilino)-5-[(2S)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C24H24N2O4 — CID 45279964

IUPAC13-(2-aminoanilino)-5-[(2S)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESNc1ccccc1Nc1ccc2c(c1)CCc1ccc(OC[C@@H](O)CO)cc1C2=O
InChIInChI=1S/C24H24N2O4/c25-22-3-1-2-4-23(22)26-17-8-10-20-16(11-17)6-5-15-7-9-19(12-21(15)24(20)29)30-14-18(28)13-27/h1-4,7-12,18,26-28H,5-6,13-14,25H2/t18-/m0/s1
InChIKeyVKULQTRXCPMGOH-SFHVURJKSA-N
MW404.47 g/mol
LogP3.07
Rot. Bonds6

About 13-(2-aminoanilino)-5-[(2S)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

13-(2-aminoanilino)-5-[(2S)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 45279964) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 13-(2-aminoanilino)-5-[(2S)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name13-(2-aminoanilino)-5-[(2S)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID45279964
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name13-(2-aminoanilino)-5-[(2S)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESNc1ccccc1Nc1ccc2c(c1)CCc1ccc(OC[C@@H](O)CO)cc1C2=O
InChIInChI=1S/C24H24N2O4/c25-22-3-1-2-4-23(22)26-17-8-10-20-16(11-17)6-5-15-7-9-19(12-21(15)24(20)29)30-14-18(28)13-27/h1-4,7-12,18,26-28H,5-6,13-14,25H2/t18-/m0/s1
InChIKeyVKULQTRXCPMGOH-SFHVURJKSA-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 13-(2-aminoanilino)-5-[(2S)-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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Frequently Asked Questions

What is the IUPAC name of 13-(2-aminoanilino)-5-[(2S)-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 13-(2-aminoanilino)-5-[(2S)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 45279964) is 13-(2-aminoanilino)-5-[(2S)-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 13-(2-aminoanilino)-5-[(2S)-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 13-(2-aminoanilino)-5-[(2S)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is Nc1ccccc1Nc1ccc2c(c1)CCc1ccc(OC[C@@H](O)CO)cc1C2=O.
What is the InChIKey of 13-(2-aminoanilino)-5-[(2S)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is VKULQTRXCPMGOH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24N2O4/c25-22-3-1-2-4-23(22)26-17-8-10-20-16(11-17)6-5-15-7-9-19(12-21(15)24(20)29)30-14-18(28)13-27/h1-4,7-12,18,26-28H,5-6,13-14,25H2/t18-/m0/s1.
What are the key properties of 13-(2-aminoanilino)-5-[(2S)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
13-(2-aminoanilino)-5-[(2S)-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 13-(2-aminoanilino)-5-[(2S)-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 45279964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).