2,2-dimethylpropyl 16-methyl-5-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate

C26H27N5O3 — CID 159605499

IUPAC2,2-dimethylpropyl 16-methyl-5-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
SMILESCc1ccc2c(c1)-n1nnc(COc3ccccc3)c1Cc1c(C(=O)OCC(C)(C)C)ncn1-2
InChIInChI=1S/C26H27N5O3/c1-17-10-11-20-22(12-17)31-21(19(28-29-31)14-33-18-8-6-5-7-9-18)13-23-24(27-16-30(20)23)25(32)34-15-26(2,3)4/h5-12,16H,13-15H2,1-4H3
InChIKeyMMALBRSEPVMBMR-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.45
Rot. Bonds5

About 2,2-dimethylpropyl 16-methyl-5-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate

2,2-dimethylpropyl 16-methyl-5-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate (PubChem CID 159605499) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2,2-dimethylpropyl 16-methyl-5-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 16-methyl-5-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
PubChem CID159605499
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name2,2-dimethylpropyl 16-methyl-5-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
SMILESCc1ccc2c(c1)-n1nnc(COc3ccccc3)c1Cc1c(C(=O)OCC(C)(C)C)ncn1-2
InChIInChI=1S/C26H27N5O3/c1-17-10-11-20-22(12-17)31-21(19(28-29-31)14-33-18-8-6-5-7-9-18)13-23-24(27-16-30(20)23)25(32)34-15-26(2,3)4/h5-12,16H,13-15H2,1-4H3
InChIKeyMMALBRSEPVMBMR-UHFFFAOYSA-N
XLogP4.45
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,2-dimethylpropyl 16-methyl-5-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate 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 2,2-dimethylpropyl 16-methyl-5-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 16-methyl-5-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate (CID 159605499) is 2,2-dimethylpropyl 16-methyl-5-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 16-methyl-5-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 16-methyl-5-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate is Cc1ccc2c(c1)-n1nnc(COc3ccccc3)c1Cc1c(C(=O)OCC(C)(C)C)ncn1-2.
What is the InChIKey of 2,2-dimethylpropyl 16-methyl-5-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate?
The InChIKey is MMALBRSEPVMBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-17-10-11-20-22(12-17)31-21(19(28-29-31)14-33-18-8-6-5-7-9-18)13-23-24(27-16-30(20)23)25(32)34-15-26(2,3)4/h5-12,16H,13-15H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 16-methyl-5-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate?
2,2-dimethylpropyl 16-methyl-5-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 16-methyl-5-(phenoxymethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate is sourced from PubChem (CID 159605499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).