22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile

C23H21N7O — CID 164979222

IUPAC22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESCc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)cnn1Cc1cn(C)nc1-2
InChIInChI=1S/C23H21N7O/c1-13-4-5-18-19(6-13)14(2)31-20-7-15(9-26-23(20)25)22-16(8-24)10-27-30(22)12-17-11-29(3)28-21(17)18/h4-7,9-11,14H,12H2,1-3H3,(H2,25,26)
InChIKeyLOIUUYNZJIKGPB-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.61
Rot. Bonds

About 22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile

22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile (PubChem CID 164979222) has the molecular formula C23H21N7O and a molecular weight of 411.47 g/mol. Its IUPAC name is 22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile.

Molecular Properties

Compound Name22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile
PubChem CID164979222
Molecular FormulaC23H21N7O
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESCc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)cnn1Cc1cn(C)nc1-2
InChIInChI=1S/C23H21N7O/c1-13-4-5-18-19(6-13)14(2)31-20-7-15(9-26-23(20)25)22-16(8-24)10-27-30(22)12-17-11-29(3)28-21(17)18/h4-7,9-11,14H,12H2,1-3H3,(H2,25,26)
InChIKeyLOIUUYNZJIKGPB-UHFFFAOYSA-N
XLogP3.61
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile 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 22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile?
The IUPAC name of 22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile (CID 164979222) is 22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile.
What is the SMILES notation for 22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile?
The canonical SMILES for 22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile is Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)cnn1Cc1cn(C)nc1-2.
What is the InChIKey of 22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile?
The InChIKey is LOIUUYNZJIKGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O/c1-13-4-5-18-19(6-13)14(2)31-20-7-15(9-26-23(20)25)22-16(8-24)10-27-30(22)12-17-11-29(3)28-21(17)18/h4-7,9-11,14H,12H2,1-3H3,(H2,25,26).
What are the key properties of 22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile?
22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile has a molecular weight of 411.47 g/mol, XLogP of 3.61, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile is sourced from PubChem (CID 164979222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).