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

C29H33N7O — CID 127028160

IUPAC(11R,15S)-5-anilino-8-methyl-4-[[4-(1-methylpyrrolidin-2-yl)phenyl]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(C4CCCN4C)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C29H33N7O/c1-33-17-7-12-23(33)20-15-13-19(14-16-20)18-35-26(30-21-8-4-3-5-9-21)25-27(32-35)36-24-11-6-10-22(24)31-29(36)34(2)28(25)37/h3-5,8-9,13-16,22-24,30H,6-7,10-12,17-18H2,1-2H3/t22-,23?,24+/m1/s1
InChIKeyWOPLKWAXRNVSIH-BGTNVORWSA-N
MW495.63 g/mol
LogP4.62
Rot. Bonds5

About (11R,15S)-5-anilino-8-methyl-4-[[4-(1-methylpyrrolidin-2-yl)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-8-methyl-4-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 127028160) has the molecular formula C29H33N7O and a molecular weight of 495.63 g/mol. Its IUPAC name is (11R,15S)-5-anilino-8-methyl-4-[[4-(1-methylpyrrolidin-2-yl)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-8-methyl-4-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID127028160
Molecular FormulaC29H33N7O
Molecular Weight495.63 g/mol
Exact Mass495.27
IUPAC Name(11R,15S)-5-anilino-8-methyl-4-[[4-(1-methylpyrrolidin-2-yl)phenyl]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(C4CCCN4C)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C29H33N7O/c1-33-17-7-12-23(33)20-15-13-19(14-16-20)18-35-26(30-21-8-4-3-5-9-21)25-27(32-35)36-24-11-6-10-22(24)31-29(36)34(2)28(25)37/h3-5,8-9,13-16,22-24,30H,6-7,10-12,17-18H2,1-2H3/t22-,23?,24+/m1/s1
InChIKeyWOPLKWAXRNVSIH-BGTNVORWSA-N
XLogP4.62
TPSA69.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11R,15S)-5-anilino-8-methyl-4-[[4-(1-methylpyrrolidin-2-yl)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-8-methyl-4-[[4-(1-methylpyrrolidin-2-yl)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-8-methyl-4-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 127028160) is (11R,15S)-5-anilino-8-methyl-4-[[4-(1-methylpyrrolidin-2-yl)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-8-methyl-4-[[4-(1-methylpyrrolidin-2-yl)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-8-methyl-4-[[4-(1-methylpyrrolidin-2-yl)phenyl]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(C4CCCN4C)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-5-anilino-8-methyl-4-[[4-(1-methylpyrrolidin-2-yl)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 WOPLKWAXRNVSIH-BGTNVORWSA-N. The full InChI is InChI=1S/C29H33N7O/c1-33-17-7-12-23(33)20-15-13-19(14-16-20)18-35-26(30-21-8-4-3-5-9-21)25-27(32-35)36-24-11-6-10-22(24)31-29(36)34(2)28(25)37/h3-5,8-9,13-16,22-24,30H,6-7,10-12,17-18H2,1-2H3/t22-,23?,24+/m1/s1.
What are the key properties of (11R,15S)-5-anilino-8-methyl-4-[[4-(1-methylpyrrolidin-2-yl)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-8-methyl-4-[[4-(1-methylpyrrolidin-2-yl)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 495.63 g/mol, XLogP of 4.62, 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-8-methyl-4-[[4-(1-methylpyrrolidin-2-yl)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 127028160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).