(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one

C24H22N4O — CID 88858863

IUPAC(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3c(cnc4c(-c5ccccc5)cnn34)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C24H22N4O/c1-23(2)19-11-10-16-13-26-22-17(15-8-6-5-7-9-15)14-27-28(22)20(16)24(19,3)12-18(25-4)21(23)29/h5-9,12-14,19H,10-11H2,1-3H3/t19-,24-/m0/s1
InChIKeyPGUJFODIGUXBAG-CYFREDJKSA-N
MW382.47 g/mol
LogP4.63
Rot. Bonds1

About (2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one

(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one (PubChem CID 88858863) has the molecular formula C24H22N4O and a molecular weight of 382.47 g/mol. Its IUPAC name is (2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one.

Molecular Properties

Compound Name(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one
PubChem CID88858863
Molecular FormulaC24H22N4O
Molecular Weight382.47 g/mol
Exact Mass382.18
IUPAC Name(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3c(cnc4c(-c5ccccc5)cnn34)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C24H22N4O/c1-23(2)19-11-10-16-13-26-22-17(15-8-6-5-7-9-15)14-27-28(22)20(16)24(19,3)12-18(25-4)21(23)29/h5-9,12-14,19H,10-11H2,1-3H3/t19-,24-/m0/s1
InChIKeyPGUJFODIGUXBAG-CYFREDJKSA-N
XLogP4.63
TPSA51.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one?
The IUPAC name of (2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one (CID 88858863) is (2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one.
What is the SMILES notation for (2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one?
The canonical SMILES for (2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one is [C-]#[N+]C1=C[C@]2(C)c3c(cnc4c(-c5ccccc5)cnn34)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one?
The InChIKey is PGUJFODIGUXBAG-CYFREDJKSA-N. The full InChI is InChI=1S/C24H22N4O/c1-23(2)19-11-10-16-13-26-22-17(15-8-6-5-7-9-15)14-27-28(22)20(16)24(19,3)12-18(25-4)21(23)29/h5-9,12-14,19H,10-11H2,1-3H3/t19-,24-/m0/s1.
What are the key properties of (2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one?
(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one has a molecular weight of 382.47 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one is sourced from PubChem (CID 88858863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).