(11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C29H26N6O2S — CID 46240257

IUPAC(11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2S(=O)c2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C29H26N6O2S/c1-33-27(36)25-26(35-24-12-7-11-23(24)31-29(33)35)32-34(28(25)38(37)21-8-3-2-4-9-21)18-19-13-15-20(16-14-19)22-10-5-6-17-30-22/h2-6,8-10,13-17,23-24H,7,11-12,18H2,1H3/t23-,24+,38?/m1/s1
InChIKeyQEELWFJFKKRUBM-IQGMXKCPSA-N
MW522.63 g/mol
LogP4.34
Rot. Bonds5

About (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

(11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 46240257) has the molecular formula C29H26N6O2S and a molecular weight of 522.63 g/mol. Its IUPAC name is (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name(11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID46240257
Molecular FormulaC29H26N6O2S
Molecular Weight522.63 g/mol
Exact Mass522.18
IUPAC Name(11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2S(=O)c2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C29H26N6O2S/c1-33-27(36)25-26(35-24-12-7-11-23(24)31-29(33)35)32-34(28(25)38(37)21-8-3-2-4-9-21)18-19-13-15-20(16-14-19)22-10-5-6-17-30-22/h2-6,8-10,13-17,23-24H,7,11-12,18H2,1H3/t23-,24+,38?/m1/s1
InChIKeyQEELWFJFKKRUBM-IQGMXKCPSA-N
XLogP4.34
TPSA83.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The IUPAC name of (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 46240257) is (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.
What is the SMILES notation for (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The canonical SMILES for (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2S(=O)c2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The InChIKey is QEELWFJFKKRUBM-IQGMXKCPSA-N. The full InChI is InChI=1S/C29H26N6O2S/c1-33-27(36)25-26(35-24-12-7-11-23(24)31-29(33)35)32-34(28(25)38(37)21-8-3-2-4-9-21)18-19-13-15-20(16-14-19)22-10-5-6-17-30-22/h2-6,8-10,13-17,23-24H,7,11-12,18H2,1H3/t23-,24+,38?/m1/s1.
What are the key properties of (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
(11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 522.63 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 46240257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).