3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one

C23H27N5O — CID 126654255

IUPAC3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one
SMILESCc1c2c(cn1C)-n1c(C)nnc1[C@H](CC(=O)C(C)(C)C)N=C2c1ccccc1
InChIInChI=1S/C23H27N5O/c1-14-20-18(13-27(14)6)28-15(2)25-26-22(28)17(12-19(29)23(3,4)5)24-21(20)16-10-8-7-9-11-16/h7-11,13,17H,12H2,1-6H3/t17-/m0/s1
InChIKeyVLZDIOWEEHJNBD-KRWDZBQOSA-N
MW389.50 g/mol
LogP4.12
Rot. Bonds3

About 3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one

3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one (PubChem CID 126654255) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one
PubChem CID126654255
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one
SMILESCc1c2c(cn1C)-n1c(C)nnc1[C@H](CC(=O)C(C)(C)C)N=C2c1ccccc1
InChIInChI=1S/C23H27N5O/c1-14-20-18(13-27(14)6)28-15(2)25-26-22(28)17(12-19(29)23(3,4)5)24-21(20)16-10-8-7-9-11-16/h7-11,13,17H,12H2,1-6H3/t17-/m0/s1
InChIKeyVLZDIOWEEHJNBD-KRWDZBQOSA-N
XLogP4.12
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one (CID 126654255) is 3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one is Cc1c2c(cn1C)-n1c(C)nnc1[C@H](CC(=O)C(C)(C)C)N=C2c1ccccc1.
What is the InChIKey of 3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one?
The InChIKey is VLZDIOWEEHJNBD-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N5O/c1-14-20-18(13-27(14)6)28-15(2)25-26-22(28)17(12-19(29)23(3,4)5)24-21(20)16-10-8-7-9-11-16/h7-11,13,17H,12H2,1-6H3/t17-/m0/s1.
What are the key properties of 3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one?
3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one has a molecular weight of 389.50 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one is sourced from PubChem (CID 126654255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).