13-methyl-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21(29),22,24(28),25-octaene

C22H25N5O3 — CID 143608860

IUPAC13-methyl-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21(29),22,24(28),25-octaene
SMILESCN1CCNCCCOc2ccc3ncnc(c3c2)Nc2c(ccc3c2OCO3)C1
InChIInChI=1S/C22H25N5O3/c1-27-9-8-23-7-2-10-28-16-4-5-18-17(11-16)22(25-13-24-18)26-20-15(12-27)3-6-19-21(20)30-14-29-19/h3-6,11,13,23H,2,7-10,12,14H2,1H3,(H,24,25,26)
InChIKeyMGVLZYYXGWHREQ-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.91
Rot. Bonds

About 13-methyl-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21(29),22,24(28),25-octaene

13-methyl-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21(29),22,24(28),25-octaene (PubChem CID 143608860) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 13-methyl-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21(29),22,24(28),25-octaene.

Molecular Properties

Compound Name13-methyl-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21(29),22,24(28),25-octaene
PubChem CID143608860
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name13-methyl-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21(29),22,24(28),25-octaene
SMILESCN1CCNCCCOc2ccc3ncnc(c3c2)Nc2c(ccc3c2OCO3)C1
InChIInChI=1S/C22H25N5O3/c1-27-9-8-23-7-2-10-28-16-4-5-18-17(11-16)22(25-13-24-18)26-20-15(12-27)3-6-19-21(20)30-14-29-19/h3-6,11,13,23H,2,7-10,12,14H2,1H3,(H,24,25,26)
InChIKeyMGVLZYYXGWHREQ-UHFFFAOYSA-N
XLogP2.91
TPSA80.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 13-methyl-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21(29),22,24(28),25-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21(29),22,24(28),25-octaene?
The IUPAC name of 13-methyl-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21(29),22,24(28),25-octaene (CID 143608860) is 13-methyl-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21(29),22,24(28),25-octaene.
What is the SMILES notation for 13-methyl-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21(29),22,24(28),25-octaene?
The canonical SMILES for 13-methyl-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21(29),22,24(28),25-octaene is CN1CCNCCCOc2ccc3ncnc(c3c2)Nc2c(ccc3c2OCO3)C1.
What is the InChIKey of 13-methyl-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21(29),22,24(28),25-octaene?
The InChIKey is MGVLZYYXGWHREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-27-9-8-23-7-2-10-28-16-4-5-18-17(11-16)22(25-13-24-18)26-20-15(12-27)3-6-19-21(20)30-14-29-19/h3-6,11,13,23H,2,7-10,12,14H2,1H3,(H,24,25,26).
What are the key properties of 13-methyl-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21(29),22,24(28),25-octaene?
13-methyl-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21(29),22,24(28),25-octaene has a molecular weight of 407.47 g/mol, XLogP of 2.91, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21(29),22,24(28),25-octaene is sourced from PubChem (CID 143608860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).