7-(methoxymethyl)-17-oxa-2,4,25,27,34-pentazapentacyclo[24.7.1.13,8.018,23.028,33]pentatriaconta-1(34),3,8(35),18,20,22,26,28,30,32-decaene

C31H39N5O2 — CID 178087465

IUPAC7-(methoxymethyl)-17-oxa-2,4,25,27,34-pentazapentacyclo[24.7.1.13,8.018,23.028,33]pentatriaconta-1(34),3,8(35),18,20,22,26,28,30,32-decaene
SMILESCOCC1CCN=C2C=C1CCCCCCCCOc1ccccc1CNc1nc(c3ccccc3n1)N2
InChIInChI=1S/C31H39N5O2/c1-37-22-25-17-18-32-29-20-23(25)12-6-4-2-3-5-11-19-38-28-16-10-7-13-24(28)21-33-31-34-27-15-9-8-14-26(27)30(35-29)36-31/h7-10,13-16,20,25H,2-6,11-12,17-19,21-22H2,1H3,(H2,32,33,34,35,36)
InChIKeyFAHBMLPUUPEIAL-UHFFFAOYSA-N
MW513.69 g/mol
LogP6.77
Rot. Bonds2

About 7-(methoxymethyl)-17-oxa-2,4,25,27,34-pentazapentacyclo[24.7.1.13,8.018,23.028,33]pentatriaconta-1(34),3,8(35),18,20,22,26,28,30,32-decaene

7-(methoxymethyl)-17-oxa-2,4,25,27,34-pentazapentacyclo[24.7.1.13,8.018,23.028,33]pentatriaconta-1(34),3,8(35),18,20,22,26,28,30,32-decaene (PubChem CID 178087465) has the molecular formula C31H39N5O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is 7-(methoxymethyl)-17-oxa-2,4,25,27,34-pentazapentacyclo[24.7.1.13,8.018,23.028,33]pentatriaconta-1(34),3,8(35),18,20,22,26,28,30,32-decaene.

Molecular Properties

Compound Name7-(methoxymethyl)-17-oxa-2,4,25,27,34-pentazapentacyclo[24.7.1.13,8.018,23.028,33]pentatriaconta-1(34),3,8(35),18,20,22,26,28,30,32-decaene
PubChem CID178087465
Molecular FormulaC31H39N5O2
Molecular Weight513.69 g/mol
Exact Mass513.31
IUPAC Name7-(methoxymethyl)-17-oxa-2,4,25,27,34-pentazapentacyclo[24.7.1.13,8.018,23.028,33]pentatriaconta-1(34),3,8(35),18,20,22,26,28,30,32-decaene
SMILESCOCC1CCN=C2C=C1CCCCCCCCOc1ccccc1CNc1nc(c3ccccc3n1)N2
InChIInChI=1S/C31H39N5O2/c1-37-22-25-17-18-32-29-20-23(25)12-6-4-2-3-5-11-19-38-28-16-10-7-13-24(28)21-33-31-34-27-15-9-8-14-26(27)30(35-29)36-31/h7-10,13-16,20,25H,2-6,11-12,17-19,21-22H2,1H3,(H2,32,33,34,35,36)
InChIKeyFAHBMLPUUPEIAL-UHFFFAOYSA-N
XLogP6.77
TPSA80.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(methoxymethyl)-17-oxa-2,4,25,27,34-pentazapentacyclo[24.7.1.13,8.018,23.028,33]pentatriaconta-1(34),3,8(35),18,20,22,26,28,30,32-decaene 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 7-(methoxymethyl)-17-oxa-2,4,25,27,34-pentazapentacyclo[24.7.1.13,8.018,23.028,33]pentatriaconta-1(34),3,8(35),18,20,22,26,28,30,32-decaene?
The IUPAC name of 7-(methoxymethyl)-17-oxa-2,4,25,27,34-pentazapentacyclo[24.7.1.13,8.018,23.028,33]pentatriaconta-1(34),3,8(35),18,20,22,26,28,30,32-decaene (CID 178087465) is 7-(methoxymethyl)-17-oxa-2,4,25,27,34-pentazapentacyclo[24.7.1.13,8.018,23.028,33]pentatriaconta-1(34),3,8(35),18,20,22,26,28,30,32-decaene.
What is the SMILES notation for 7-(methoxymethyl)-17-oxa-2,4,25,27,34-pentazapentacyclo[24.7.1.13,8.018,23.028,33]pentatriaconta-1(34),3,8(35),18,20,22,26,28,30,32-decaene?
The canonical SMILES for 7-(methoxymethyl)-17-oxa-2,4,25,27,34-pentazapentacyclo[24.7.1.13,8.018,23.028,33]pentatriaconta-1(34),3,8(35),18,20,22,26,28,30,32-decaene is COCC1CCN=C2C=C1CCCCCCCCOc1ccccc1CNc1nc(c3ccccc3n1)N2.
What is the InChIKey of 7-(methoxymethyl)-17-oxa-2,4,25,27,34-pentazapentacyclo[24.7.1.13,8.018,23.028,33]pentatriaconta-1(34),3,8(35),18,20,22,26,28,30,32-decaene?
The InChIKey is FAHBMLPUUPEIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O2/c1-37-22-25-17-18-32-29-20-23(25)12-6-4-2-3-5-11-19-38-28-16-10-7-13-24(28)21-33-31-34-27-15-9-8-14-26(27)30(35-29)36-31/h7-10,13-16,20,25H,2-6,11-12,17-19,21-22H2,1H3,(H2,32,33,34,35,36).
What are the key properties of 7-(methoxymethyl)-17-oxa-2,4,25,27,34-pentazapentacyclo[24.7.1.13,8.018,23.028,33]pentatriaconta-1(34),3,8(35),18,20,22,26,28,30,32-decaene?
7-(methoxymethyl)-17-oxa-2,4,25,27,34-pentazapentacyclo[24.7.1.13,8.018,23.028,33]pentatriaconta-1(34),3,8(35),18,20,22,26,28,30,32-decaene has a molecular weight of 513.69 g/mol, XLogP of 6.77, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methoxymethyl)-17-oxa-2,4,25,27,34-pentazapentacyclo[24.7.1.13,8.018,23.028,33]pentatriaconta-1(34),3,8(35),18,20,22,26,28,30,32-decaene is sourced from PubChem (CID 178087465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).