6,19-bis(pyridin-2-ylmethyl)-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),2,9,11,13,15,22,24-octaene

C32H38N10 — CID 15397322

IUPAC6,19-bis(pyridin-2-ylmethyl)-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),2,9,11,13,15,22,24-octaene
SMILESC1=N\CCN(Cc2ccccn2)CC/N=C/c2ccc([nH]2)/C=N/CCN(Cc2ccccn2)CC/N=C\c2ccc/1[nH]2
InChIInChI=1S/C32H38N10/c1-3-11-37-31(5-1)25-41-17-13-33-21-27-7-9-29(39-27)23-35-15-19-42(26-32-6-2-4-12-38-32)20-16-36-24-30-10-8-28(40-30)22-34-14-18-41/h1-12,21-24,39-40H,13-20,25-26H2/b33-21-,34-22+,35-23-,36-24+
InChIKeySERDAFQHKRTMPB-RSJLQSFTSA-N
MW562.73 g/mol
LogP3.53
Rot. Bonds4

About 6,19-bis(pyridin-2-ylmethyl)-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),2,9,11,13,15,22,24-octaene

6,19-bis(pyridin-2-ylmethyl)-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),2,9,11,13,15,22,24-octaene (PubChem CID 15397322) has the molecular formula C32H38N10 and a molecular weight of 562.73 g/mol. Its IUPAC name is 6,19-bis(pyridin-2-ylmethyl)-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),2,9,11,13,15,22,24-octaene.

Molecular Properties

Compound Name6,19-bis(pyridin-2-ylmethyl)-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),2,9,11,13,15,22,24-octaene
PubChem CID15397322
Molecular FormulaC32H38N10
Molecular Weight562.73 g/mol
Exact Mass562.33
IUPAC Name6,19-bis(pyridin-2-ylmethyl)-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),2,9,11,13,15,22,24-octaene
SMILESC1=N\CCN(Cc2ccccn2)CC/N=C/c2ccc([nH]2)/C=N/CCN(Cc2ccccn2)CC/N=C\c2ccc/1[nH]2
InChIInChI=1S/C32H38N10/c1-3-11-37-31(5-1)25-41-17-13-33-21-27-7-9-29(39-27)23-35-15-19-42(26-32-6-2-4-12-38-32)20-16-36-24-30-10-8-28(40-30)22-34-14-18-41/h1-12,21-24,39-40H,13-20,25-26H2/b33-21-,34-22+,35-23-,36-24+
InChIKeySERDAFQHKRTMPB-RSJLQSFTSA-N
XLogP3.53
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.73
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6,19-bis(pyridin-2-ylmethyl)-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),2,9,11,13,15,22,24-octaene 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 6,19-bis(pyridin-2-ylmethyl)-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),2,9,11,13,15,22,24-octaene?
The IUPAC name of 6,19-bis(pyridin-2-ylmethyl)-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),2,9,11,13,15,22,24-octaene (CID 15397322) is 6,19-bis(pyridin-2-ylmethyl)-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),2,9,11,13,15,22,24-octaene.
What is the SMILES notation for 6,19-bis(pyridin-2-ylmethyl)-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),2,9,11,13,15,22,24-octaene?
The canonical SMILES for 6,19-bis(pyridin-2-ylmethyl)-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),2,9,11,13,15,22,24-octaene is C1=N\CCN(Cc2ccccn2)CC/N=C/c2ccc([nH]2)/C=N/CCN(Cc2ccccn2)CC/N=C\c2ccc/1[nH]2.
What is the InChIKey of 6,19-bis(pyridin-2-ylmethyl)-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),2,9,11,13,15,22,24-octaene?
The InChIKey is SERDAFQHKRTMPB-RSJLQSFTSA-N. The full InChI is InChI=1S/C32H38N10/c1-3-11-37-31(5-1)25-41-17-13-33-21-27-7-9-29(39-27)23-35-15-19-42(26-32-6-2-4-12-38-32)20-16-36-24-30-10-8-28(40-30)22-34-14-18-41/h1-12,21-24,39-40H,13-20,25-26H2/b33-21-,34-22+,35-23-,36-24+.
What are the key properties of 6,19-bis(pyridin-2-ylmethyl)-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),2,9,11,13,15,22,24-octaene?
6,19-bis(pyridin-2-ylmethyl)-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),2,9,11,13,15,22,24-octaene has a molecular weight of 562.73 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,19-bis(pyridin-2-ylmethyl)-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),2,9,11,13,15,22,24-octaene is sourced from PubChem (CID 15397322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).