(11R,15S)-5-anilino-11,15-dideuterio-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C30H29N7O — CID 167584392

IUPAC(11R,15S)-5-anilino-11,15-dideuterio-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILES[2H][C@@]12CCC[C@]1([2H])N1C(=N2)N(C)C(=O)c2c1nn(Cc1ccc(-c3cccc(C)n3)cc1)c2Nc1ccccc1
InChIInChI=1S/C30H29N7O/c1-19-8-6-11-23(31-19)21-16-14-20(15-17-21)18-36-27(32-22-9-4-3-5-10-22)26-28(34-36)37-25-13-7-12-24(25)33-30(37)35(2)29(26)38/h3-6,8-11,14-17,24-25,32H,7,12-13,18H2,1-2H3/t24-,25+/m1/s1/i24D,25D
InChIKeyIXLCGMRWOOTBET-NYYCKWAFSA-N
MW505.62 g/mol
LogP5.23
Rot. Bonds5

About (11R,15S)-5-anilino-11,15-dideuterio-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

(11R,15S)-5-anilino-11,15-dideuterio-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 167584392) has the molecular formula C30H29N7O and a molecular weight of 505.62 g/mol. Its IUPAC name is (11R,15S)-5-anilino-11,15-dideuterio-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]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-anilino-11,15-dideuterio-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID167584392
Molecular FormulaC30H29N7O
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Name(11R,15S)-5-anilino-11,15-dideuterio-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILES[2H][C@@]12CCC[C@]1([2H])N1C(=N2)N(C)C(=O)c2c1nn(Cc1ccc(-c3cccc(C)n3)cc1)c2Nc1ccccc1
InChIInChI=1S/C30H29N7O/c1-19-8-6-11-23(31-19)21-16-14-20(15-17-21)18-36-27(32-22-9-4-3-5-10-22)26-28(34-36)37-25-13-7-12-24(25)33-30(37)35(2)29(26)38/h3-6,8-11,14-17,24-25,32H,7,12-13,18H2,1-2H3/t24-,25+/m1/s1/i24D,25D
InChIKeyIXLCGMRWOOTBET-NYYCKWAFSA-N
XLogP5.23
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11R,15S)-5-anilino-11,15-dideuterio-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]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-anilino-11,15-dideuterio-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]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-anilino-11,15-dideuterio-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 167584392) is (11R,15S)-5-anilino-11,15-dideuterio-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]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-anilino-11,15-dideuterio-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]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-anilino-11,15-dideuterio-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is [2H][C@@]12CCC[C@]1([2H])N1C(=N2)N(C)C(=O)c2c1nn(Cc1ccc(-c3cccc(C)n3)cc1)c2Nc1ccccc1.
What is the InChIKey of (11R,15S)-5-anilino-11,15-dideuterio-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The InChIKey is IXLCGMRWOOTBET-NYYCKWAFSA-N. The full InChI is InChI=1S/C30H29N7O/c1-19-8-6-11-23(31-19)21-16-14-20(15-17-21)18-36-27(32-22-9-4-3-5-10-22)26-28(34-36)37-25-13-7-12-24(25)33-30(37)35(2)29(26)38/h3-6,8-11,14-17,24-25,32H,7,12-13,18H2,1-2H3/t24-,25+/m1/s1/i24D,25D.
What are the key properties of (11R,15S)-5-anilino-11,15-dideuterio-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
(11R,15S)-5-anilino-11,15-dideuterio-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]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 505.62 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-anilino-11,15-dideuterio-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]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 167584392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).