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

C28H31N7O — CID 127028159

IUPAC(11R,15S)-5-anilino-8-methyl-4-[(4-pyrrolidin-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(C4CCCN4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C28H31N7O/c1-33-27(36)24-25(30-20-7-3-2-4-8-20)34(17-18-12-14-19(15-13-18)21-10-6-16-29-21)32-26(24)35-23-11-5-9-22(23)31-28(33)35/h2-4,7-8,12-15,21-23,29-30H,5-6,9-11,16-17H2,1H3/t21?,22-,23+/m1/s1
InChIKeyAADMNWCNQHDIIN-NRSZHQCHSA-N
MW481.60 g/mol
LogP4.28
Rot. Bonds5

About (11R,15S)-5-anilino-8-methyl-4-[(4-pyrrolidin-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-anilino-8-methyl-4-[(4-pyrrolidin-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 127028159) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is (11R,15S)-5-anilino-8-methyl-4-[(4-pyrrolidin-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-anilino-8-methyl-4-[(4-pyrrolidin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID127028159
Molecular FormulaC28H31N7O
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC Name(11R,15S)-5-anilino-8-methyl-4-[(4-pyrrolidin-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(C4CCCN4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C28H31N7O/c1-33-27(36)24-25(30-20-7-3-2-4-8-20)34(17-18-12-14-19(15-13-18)21-10-6-16-29-21)32-26(24)35-23-11-5-9-22(23)31-28(33)35/h2-4,7-8,12-15,21-23,29-30H,5-6,9-11,16-17H2,1H3/t21?,22-,23+/m1/s1
InChIKeyAADMNWCNQHDIIN-NRSZHQCHSA-N
XLogP4.28
TPSA77.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (11R,15S)-5-anilino-8-methyl-4-[(4-pyrrolidin-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-anilino-8-methyl-4-[(4-pyrrolidin-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-anilino-8-methyl-4-[(4-pyrrolidin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 127028159) is (11R,15S)-5-anilino-8-methyl-4-[(4-pyrrolidin-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-anilino-8-methyl-4-[(4-pyrrolidin-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-anilino-8-methyl-4-[(4-pyrrolidin-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(C4CCCN4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-5-anilino-8-methyl-4-[(4-pyrrolidin-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 AADMNWCNQHDIIN-NRSZHQCHSA-N. The full InChI is InChI=1S/C28H31N7O/c1-33-27(36)24-25(30-20-7-3-2-4-8-20)34(17-18-12-14-19(15-13-18)21-10-6-16-29-21)32-26(24)35-23-11-5-9-22(23)31-28(33)35/h2-4,7-8,12-15,21-23,29-30H,5-6,9-11,16-17H2,1H3/t21?,22-,23+/m1/s1.
What are the key properties of (11R,15S)-5-anilino-8-methyl-4-[(4-pyrrolidin-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-anilino-8-methyl-4-[(4-pyrrolidin-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 481.60 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-anilino-8-methyl-4-[(4-pyrrolidin-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 127028159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).