1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone

C32H44N8O4 — CID 10769955

IUPAC1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone
SMILESO=C1CN2CC(=O)NCCN(CCN1)Cc1ccc(cc1)CN1CCNC(=O)CN(CC(=O)NCC1)Cc1ccc(cc1)C2
InChIInChI=1S/C32H44N8O4/c41-29-21-39-19-27-5-7-28(8-6-27)20-40-23-31(43)35-11-15-38(16-12-36-32(44)24-40)18-26-2-1-25(3-4-26)17-37(13-9-33-29)14-10-34-30(42)22-39/h1-8H,9-24H2,(H,33,41)(H,34,42)(H,35,43)(H,36,44)
InChIKeyNPGBDERQMQKXAK-UHFFFAOYSA-N
MW604.76 g/mol
LogP-0.90
Rot. Bonds

About 1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone

1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone (PubChem CID 10769955) has the molecular formula C32H44N8O4 and a molecular weight of 604.76 g/mol. Its IUPAC name is 1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone.

Molecular Properties

Compound Name1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone
PubChem CID10769955
Molecular FormulaC32H44N8O4
Molecular Weight604.76 g/mol
Exact Mass604.35
IUPAC Name1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone
SMILESO=C1CN2CC(=O)NCCN(CCN1)Cc1ccc(cc1)CN1CCNC(=O)CN(CC(=O)NCC1)Cc1ccc(cc1)C2
InChIInChI=1S/C32H44N8O4/c41-29-21-39-19-27-5-7-28(8-6-27)20-40-23-31(43)35-11-15-38(16-12-36-32(44)24-40)18-26-2-1-25(3-4-26)17-37(13-9-33-29)14-10-34-30(42)22-39/h1-8H,9-24H2,(H,33,41)(H,34,42)(H,35,43)(H,36,44)
InChIKeyNPGBDERQMQKXAK-UHFFFAOYSA-N
XLogP-0.90
TPSA129.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.76
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone?
The IUPAC name of 1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone (CID 10769955) is 1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone.
What is the SMILES notation for 1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone?
The canonical SMILES for 1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone is O=C1CN2CC(=O)NCCN(CCN1)Cc1ccc(cc1)CN1CCNC(=O)CN(CC(=O)NCC1)Cc1ccc(cc1)C2.
What is the InChIKey of 1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone?
The InChIKey is NPGBDERQMQKXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N8O4/c41-29-21-39-19-27-5-7-28(8-6-27)20-40-23-31(43)35-11-15-38(16-12-36-32(44)24-40)18-26-2-1-25(3-4-26)17-37(13-9-33-29)14-10-34-30(42)22-39/h1-8H,9-24H2,(H,33,41)(H,34,42)(H,35,43)(H,36,44).
What are the key properties of 1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone?
1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone has a molecular weight of 604.76 g/mol, XLogP of -0.90, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone is sourced from PubChem (CID 10769955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).