(11S)-5-anilino-8-methyl-11-(phenylmethoxymethyl)-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C35H32N6O2 — CID 127026294

IUPAC(11S)-5-anilino-8-methyl-11-(phenylmethoxymethyl)-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2C[C@@H](COCc3ccccc3)N=C12
InChIInChI=1S/C35H32N6O2/c1-39-34(42)31-32(36-29-15-9-4-10-16-29)41(21-25-17-19-28(20-18-25)27-13-7-3-8-14-27)38-33(31)40-22-30(37-35(39)40)24-43-23-26-11-5-2-6-12-26/h2-20,30,36H,21-24H2,1H3/t30-/m0/s1
InChIKeyHUPIMISAMSZVKV-PMERELPUSA-N
MW568.68 g/mol
LogP6.19
Rot. Bonds9

About (11S)-5-anilino-8-methyl-11-(phenylmethoxymethyl)-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

(11S)-5-anilino-8-methyl-11-(phenylmethoxymethyl)-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 127026294) has the molecular formula C35H32N6O2 and a molecular weight of 568.68 g/mol. Its IUPAC name is (11S)-5-anilino-8-methyl-11-(phenylmethoxymethyl)-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name(11S)-5-anilino-8-methyl-11-(phenylmethoxymethyl)-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
PubChem CID127026294
Molecular FormulaC35H32N6O2
Molecular Weight568.68 g/mol
Exact Mass568.26
IUPAC Name(11S)-5-anilino-8-methyl-11-(phenylmethoxymethyl)-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2C[C@@H](COCc3ccccc3)N=C12
InChIInChI=1S/C35H32N6O2/c1-39-34(42)31-32(36-29-15-9-4-10-16-29)41(21-25-17-19-28(20-18-25)27-13-7-3-8-14-27)38-33(31)40-22-30(37-35(39)40)24-43-23-26-11-5-2-6-12-26/h2-20,30,36H,21-24H2,1H3/t30-/m0/s1
InChIKeyHUPIMISAMSZVKV-PMERELPUSA-N
XLogP6.19
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11S)-5-anilino-8-methyl-11-(phenylmethoxymethyl)-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-5-anilino-8-methyl-11-(phenylmethoxymethyl)-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The IUPAC name of (11S)-5-anilino-8-methyl-11-(phenylmethoxymethyl)-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 127026294) is (11S)-5-anilino-8-methyl-11-(phenylmethoxymethyl)-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.
What is the SMILES notation for (11S)-5-anilino-8-methyl-11-(phenylmethoxymethyl)-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The canonical SMILES for (11S)-5-anilino-8-methyl-11-(phenylmethoxymethyl)-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is CN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2C[C@@H](COCc3ccccc3)N=C12.
What is the InChIKey of (11S)-5-anilino-8-methyl-11-(phenylmethoxymethyl)-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The InChIKey is HUPIMISAMSZVKV-PMERELPUSA-N. The full InChI is InChI=1S/C35H32N6O2/c1-39-34(42)31-32(36-29-15-9-4-10-16-29)41(21-25-17-19-28(20-18-25)27-13-7-3-8-14-27)38-33(31)40-22-30(37-35(39)40)24-43-23-26-11-5-2-6-12-26/h2-20,30,36H,21-24H2,1H3/t30-/m0/s1.
What are the key properties of (11S)-5-anilino-8-methyl-11-(phenylmethoxymethyl)-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
(11S)-5-anilino-8-methyl-11-(phenylmethoxymethyl)-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 568.68 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-anilino-8-methyl-11-(phenylmethoxymethyl)-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 127026294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).