2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,6,9,14,16,21,23,25,27,32,34-dodecaen-5-one

C32H30N8O — CID 57289452

IUPAC2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,6,9,14,16,21,23,25,27,32,34-dodecaen-5-one
SMILESO=C1C=CCc2c3[nH]c(c21)NC1=NC(Nc2[nH]c(c4ccccc24)NC2NC(N3)C3C=CC=CC23)C2C=CC=CC12
InChIInChI=1S/C32H30N8O/c41-23-15-7-14-22-24(23)32-39-30-21-13-6-5-12-20(21)28(37-30)35-26-17-9-2-1-8-16(17)25(33-26)34-27-18-10-3-4-11-19(18)29(36-27)38-31(22)40-32/h1-13,15,18-21,27-29,33-36,38,40H,14H2,(H,37,39)
InChIKeyKVBWKEXTYYNDOB-UHFFFAOYSA-N
MW542.65 g/mol
LogP4.86
Rot. Bonds

About 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,6,9,14,16,21,23,25,27,32,34-dodecaen-5-one

2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,6,9,14,16,21,23,25,27,32,34-dodecaen-5-one (PubChem CID 57289452) has the molecular formula C32H30N8O and a molecular weight of 542.65 g/mol. Its IUPAC name is 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,6,9,14,16,21,23,25,27,32,34-dodecaen-5-one.

Molecular Properties

Compound Name2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,6,9,14,16,21,23,25,27,32,34-dodecaen-5-one
PubChem CID57289452
Molecular FormulaC32H30N8O
Molecular Weight542.65 g/mol
Exact Mass542.25
IUPAC Name2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,6,9,14,16,21,23,25,27,32,34-dodecaen-5-one
SMILESO=C1C=CCc2c3[nH]c(c21)NC1=NC(Nc2[nH]c(c4ccccc24)NC2NC(N3)C3C=CC=CC23)C2C=CC=CC12
InChIInChI=1S/C32H30N8O/c41-23-15-7-14-22-24(23)32-39-30-21-13-6-5-12-20(21)28(37-30)35-26-17-9-2-1-8-16(17)25(33-26)34-27-18-10-3-4-11-19(18)29(36-27)38-31(22)40-32/h1-13,15,18-21,27-29,33-36,38,40H,14H2,(H,37,39)
InChIKeyKVBWKEXTYYNDOB-UHFFFAOYSA-N
XLogP4.86
TPSA121.16 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 54.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,6,9,14,16,21,23,25,27,32,34-dodecaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,6,9,14,16,21,23,25,27,32,34-dodecaen-5-one?
The IUPAC name of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,6,9,14,16,21,23,25,27,32,34-dodecaen-5-one (CID 57289452) is 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,6,9,14,16,21,23,25,27,32,34-dodecaen-5-one.
What is the SMILES notation for 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,6,9,14,16,21,23,25,27,32,34-dodecaen-5-one?
The canonical SMILES for 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,6,9,14,16,21,23,25,27,32,34-dodecaen-5-one is O=C1C=CCc2c3[nH]c(c21)NC1=NC(Nc2[nH]c(c4ccccc24)NC2NC(N3)C3C=CC=CC23)C2C=CC=CC12.
What is the InChIKey of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,6,9,14,16,21,23,25,27,32,34-dodecaen-5-one?
The InChIKey is KVBWKEXTYYNDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8O/c41-23-15-7-14-22-24(23)32-39-30-21-13-6-5-12-20(21)28(37-30)35-26-17-9-2-1-8-16(17)25(33-26)34-27-18-10-3-4-11-19(18)29(36-27)38-31(22)40-32/h1-13,15,18-21,27-29,33-36,38,40H,14H2,(H,37,39).
What are the key properties of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,6,9,14,16,21,23,25,27,32,34-dodecaen-5-one?
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,6,9,14,16,21,23,25,27,32,34-dodecaen-5-one has a molecular weight of 542.65 g/mol, XLogP of 4.86, 0 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,6,9,14,16,21,23,25,27,32,34-dodecaen-5-one is sourced from PubChem (CID 57289452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).