4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoic acid

C25H24N6O3 — CID 42640623

IUPAC4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoic acid
SMILESCN1C(=O)c2c(nn(Cc3ccc(C(=O)O)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C25H24N6O3/c1-29-23(32)20-21(26-17-6-3-2-4-7-17)30(14-15-10-12-16(13-11-15)24(33)34)28-22(20)31-19-9-5-8-18(19)27-25(29)31/h2-4,6-7,10-13,18-19,26H,5,8-9,14H2,1H3,(H,33,34)/t18-,19+/m1/s1
InChIKeyKNFHYEDQKHSIDZ-MOPGFXCFSA-N
MW456.51 g/mol
LogP3.56
Rot. Bonds5

About 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoic acid

4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoic acid (PubChem CID 42640623) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoic acid
PubChem CID42640623
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoic acid
SMILESCN1C(=O)c2c(nn(Cc3ccc(C(=O)O)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C25H24N6O3/c1-29-23(32)20-21(26-17-6-3-2-4-7-17)30(14-15-10-12-16(13-11-15)24(33)34)28-22(20)31-19-9-5-8-18(19)27-25(29)31/h2-4,6-7,10-13,18-19,26H,5,8-9,14H2,1H3,(H,33,34)/t18-,19+/m1/s1
InChIKeyKNFHYEDQKHSIDZ-MOPGFXCFSA-N
XLogP3.56
TPSA103.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoic acid (CID 42640623) is 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoic acid is CN1C(=O)c2c(nn(Cc3ccc(C(=O)O)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoic acid?
The InChIKey is KNFHYEDQKHSIDZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-29-23(32)20-21(26-17-6-3-2-4-7-17)30(14-15-10-12-16(13-11-15)24(33)34)28-22(20)31-19-9-5-8-18(19)27-25(29)31/h2-4,6-7,10-13,18-19,26H,5,8-9,14H2,1H3,(H,33,34)/t18-,19+/m1/s1.
What are the key properties of 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoic acid?
4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoic acid has a molecular weight of 456.51 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(11R,15S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzoic acid is sourced from PubChem (CID 42640623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).