(1R,11R)-5-[4-(aminomethyl)phenyl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one

C26H20N4O — CID 177154610

IUPAC(1R,11R)-5-[4-(aminomethyl)phenyl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
SMILESC#Cc1cccc2c1[C@H]1C[C@@H](NC2=O)c2nc3ccc(-c4ccc(CN)cc4)cc3n21
InChIInChI=1S/C26H20N4O/c1-2-16-4-3-5-19-24(16)23-13-21(29-26(19)31)25-28-20-11-10-18(12-22(20)30(23)25)17-8-6-15(14-27)7-9-17/h1,3-12,21,23H,13-14,27H2,(H,29,31)/t21-,23-/m1/s1
InChIKeyLEELKHZOLKXDKF-FYYLOGMGSA-N
MW404.47 g/mol
LogP3.92
Rot. Bonds2

About (1R,11R)-5-[4-(aminomethyl)phenyl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one

(1R,11R)-5-[4-(aminomethyl)phenyl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one (PubChem CID 177154610) has the molecular formula C26H20N4O and a molecular weight of 404.47 g/mol. Its IUPAC name is (1R,11R)-5-[4-(aminomethyl)phenyl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one.

Molecular Properties

Compound Name(1R,11R)-5-[4-(aminomethyl)phenyl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
PubChem CID177154610
Molecular FormulaC26H20N4O
Molecular Weight404.47 g/mol
Exact Mass404.16
IUPAC Name(1R,11R)-5-[4-(aminomethyl)phenyl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
SMILESC#Cc1cccc2c1[C@H]1C[C@@H](NC2=O)c2nc3ccc(-c4ccc(CN)cc4)cc3n21
InChIInChI=1S/C26H20N4O/c1-2-16-4-3-5-19-24(16)23-13-21(29-26(19)31)25-28-20-11-10-18(12-22(20)30(23)25)17-8-6-15(14-27)7-9-17/h1,3-12,21,23H,13-14,27H2,(H,29,31)/t21-,23-/m1/s1
InChIKeyLEELKHZOLKXDKF-FYYLOGMGSA-N
XLogP3.92
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,11R)-5-[4-(aminomethyl)phenyl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-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 (1R,11R)-5-[4-(aminomethyl)phenyl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?
The IUPAC name of (1R,11R)-5-[4-(aminomethyl)phenyl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one (CID 177154610) is (1R,11R)-5-[4-(aminomethyl)phenyl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one.
What is the SMILES notation for (1R,11R)-5-[4-(aminomethyl)phenyl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?
The canonical SMILES for (1R,11R)-5-[4-(aminomethyl)phenyl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one is C#Cc1cccc2c1[C@H]1C[C@@H](NC2=O)c2nc3ccc(-c4ccc(CN)cc4)cc3n21.
What is the InChIKey of (1R,11R)-5-[4-(aminomethyl)phenyl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?
The InChIKey is LEELKHZOLKXDKF-FYYLOGMGSA-N. The full InChI is InChI=1S/C26H20N4O/c1-2-16-4-3-5-19-24(16)23-13-21(29-26(19)31)25-28-20-11-10-18(12-22(20)30(23)25)17-8-6-15(14-27)7-9-17/h1,3-12,21,23H,13-14,27H2,(H,29,31)/t21-,23-/m1/s1.
What are the key properties of (1R,11R)-5-[4-(aminomethyl)phenyl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?
(1R,11R)-5-[4-(aminomethyl)phenyl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one has a molecular weight of 404.47 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-5-[4-(aminomethyl)phenyl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one is sourced from PubChem (CID 177154610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).