20,41-dimethyl-3,16,24,37-tetrazatricyclo[37.3.1.118,22]tetratetraconta-1(42),18,20,22(44),39(43),40-hexaene-43,44-diol

C42H72N4O2 — CID 11169805

IUPAC20,41-dimethyl-3,16,24,37-tetrazatricyclo[37.3.1.118,22]tetratetraconta-1(42),18,20,22(44),39(43),40-hexaene-43,44-diol
SMILESCc1cc2c(O)c(c1)CNCCCCCCCCCCCCNCc1cc(C)cc(c1O)CNCCCCCCCCCCCCNC2
InChIInChI=1S/C42H72N4O2/c1-35-27-37-31-43-23-19-15-11-7-3-5-9-13-17-21-25-45-33-39-29-36(2)30-40(42(39)48)34-46-26-22-18-14-10-6-4-8-12-16-20-24-44-32-38(28-35)41(37)47/h27-30,43-48H,3-26,31-34H2,1-2H3
InChIKeyAOATVMOSYZQMKC-UHFFFAOYSA-N
MW665.06 g/mol
LogP9.59
Rot. Bonds

About 20,41-dimethyl-3,16,24,37-tetrazatricyclo[37.3.1.118,22]tetratetraconta-1(42),18,20,22(44),39(43),40-hexaene-43,44-diol

20,41-dimethyl-3,16,24,37-tetrazatricyclo[37.3.1.118,22]tetratetraconta-1(42),18,20,22(44),39(43),40-hexaene-43,44-diol (PubChem CID 11169805) has the molecular formula C42H72N4O2 and a molecular weight of 665.06 g/mol. Its IUPAC name is 20,41-dimethyl-3,16,24,37-tetrazatricyclo[37.3.1.118,22]tetratetraconta-1(42),18,20,22(44),39(43),40-hexaene-43,44-diol.

Molecular Properties

Compound Name20,41-dimethyl-3,16,24,37-tetrazatricyclo[37.3.1.118,22]tetratetraconta-1(42),18,20,22(44),39(43),40-hexaene-43,44-diol
PubChem CID11169805
Molecular FormulaC42H72N4O2
Molecular Weight665.06 g/mol
Exact Mass664.57
IUPAC Name20,41-dimethyl-3,16,24,37-tetrazatricyclo[37.3.1.118,22]tetratetraconta-1(42),18,20,22(44),39(43),40-hexaene-43,44-diol
SMILESCc1cc2c(O)c(c1)CNCCCCCCCCCCCCNCc1cc(C)cc(c1O)CNCCCCCCCCCCCCNC2
InChIInChI=1S/C42H72N4O2/c1-35-27-37-31-43-23-19-15-11-7-3-5-9-13-17-21-25-45-33-39-29-36(2)30-40(42(39)48)34-46-26-22-18-14-10-6-4-8-12-16-20-24-44-32-38(28-35)41(37)47/h27-30,43-48H,3-26,31-34H2,1-2H3
InChIKeyAOATVMOSYZQMKC-UHFFFAOYSA-N
XLogP9.59
TPSA88.58 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.06
LogP ≤ 59.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 20,41-dimethyl-3,16,24,37-tetrazatricyclo[37.3.1.118,22]tetratetraconta-1(42),18,20,22(44),39(43),40-hexaene-43,44-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20,41-dimethyl-3,16,24,37-tetrazatricyclo[37.3.1.118,22]tetratetraconta-1(42),18,20,22(44),39(43),40-hexaene-43,44-diol?
The IUPAC name of 20,41-dimethyl-3,16,24,37-tetrazatricyclo[37.3.1.118,22]tetratetraconta-1(42),18,20,22(44),39(43),40-hexaene-43,44-diol (CID 11169805) is 20,41-dimethyl-3,16,24,37-tetrazatricyclo[37.3.1.118,22]tetratetraconta-1(42),18,20,22(44),39(43),40-hexaene-43,44-diol.
What is the SMILES notation for 20,41-dimethyl-3,16,24,37-tetrazatricyclo[37.3.1.118,22]tetratetraconta-1(42),18,20,22(44),39(43),40-hexaene-43,44-diol?
The canonical SMILES for 20,41-dimethyl-3,16,24,37-tetrazatricyclo[37.3.1.118,22]tetratetraconta-1(42),18,20,22(44),39(43),40-hexaene-43,44-diol is Cc1cc2c(O)c(c1)CNCCCCCCCCCCCCNCc1cc(C)cc(c1O)CNCCCCCCCCCCCCNC2.
What is the InChIKey of 20,41-dimethyl-3,16,24,37-tetrazatricyclo[37.3.1.118,22]tetratetraconta-1(42),18,20,22(44),39(43),40-hexaene-43,44-diol?
The InChIKey is AOATVMOSYZQMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N4O2/c1-35-27-37-31-43-23-19-15-11-7-3-5-9-13-17-21-25-45-33-39-29-36(2)30-40(42(39)48)34-46-26-22-18-14-10-6-4-8-12-16-20-24-44-32-38(28-35)41(37)47/h27-30,43-48H,3-26,31-34H2,1-2H3.
What are the key properties of 20,41-dimethyl-3,16,24,37-tetrazatricyclo[37.3.1.118,22]tetratetraconta-1(42),18,20,22(44),39(43),40-hexaene-43,44-diol?
20,41-dimethyl-3,16,24,37-tetrazatricyclo[37.3.1.118,22]tetratetraconta-1(42),18,20,22(44),39(43),40-hexaene-43,44-diol has a molecular weight of 665.06 g/mol, XLogP of 9.59, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20,41-dimethyl-3,16,24,37-tetrazatricyclo[37.3.1.118,22]tetratetraconta-1(42),18,20,22(44),39(43),40-hexaene-43,44-diol is sourced from PubChem (CID 11169805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).