4,16-diethyl-5,15-dimethyl-26,27,28,29-tetrazahexacyclo[17.6.1.13,6.18,12.114,17.020,25]nonacosa-1,3(29),4,6,8,10,12,14(27),15,17,19(26),20,22,24-tetradecaen-9-ol

C31H28N4O — CID 135419439

IUPAC4,16-diethyl-5,15-dimethyl-26,27,28,29-tetrazahexacyclo[17.6.1.13,6.18,12.114,17.020,25]nonacosa-1,3(29),4,6,8,10,12,14(27),15,17,19(26),20,22,24-tetradecaen-9-ol
SMILESCCC1=C(C)/C2=C\C3=C(O)C=C/C(=C/C4=N/C(=C\C5=N/C(=C\C1=N2)c1ccccc15)C(CC)=C4C)N3
InChIInChI=1S/C31H28N4O/c1-5-20-17(3)24-13-19-11-12-31(36)30(32-19)14-25-18(4)21(6-2)27(34-25)16-29-23-10-8-7-9-22(23)28(35-29)15-26(20)33-24/h7-16,32,36H,5-6H2,1-4H3/b19-13-,24-13-,25-14+,26-15-,27-16-,28-15-,29-16-,30-14+
InChIKeyZEYDXAWZLCIBQF-SNQMMKJUSA-N
MW472.59 g/mol
LogP6.79
Rot. Bonds2

About 4,16-diethyl-5,15-dimethyl-26,27,28,29-tetrazahexacyclo[17.6.1.13,6.18,12.114,17.020,25]nonacosa-1,3(29),4,6,8,10,12,14(27),15,17,19(26),20,22,24-tetradecaen-9-ol

4,16-diethyl-5,15-dimethyl-26,27,28,29-tetrazahexacyclo[17.6.1.13,6.18,12.114,17.020,25]nonacosa-1,3(29),4,6,8,10,12,14(27),15,17,19(26),20,22,24-tetradecaen-9-ol (PubChem CID 135419439) has the molecular formula C31H28N4O and a molecular weight of 472.59 g/mol. Its IUPAC name is 4,16-diethyl-5,15-dimethyl-26,27,28,29-tetrazahexacyclo[17.6.1.13,6.18,12.114,17.020,25]nonacosa-1,3(29),4,6,8,10,12,14(27),15,17,19(26),20,22,24-tetradecaen-9-ol.

Molecular Properties

Compound Name4,16-diethyl-5,15-dimethyl-26,27,28,29-tetrazahexacyclo[17.6.1.13,6.18,12.114,17.020,25]nonacosa-1,3(29),4,6,8,10,12,14(27),15,17,19(26),20,22,24-tetradecaen-9-ol
PubChem CID135419439
Molecular FormulaC31H28N4O
Molecular Weight472.59 g/mol
Exact Mass472.23
IUPAC Name4,16-diethyl-5,15-dimethyl-26,27,28,29-tetrazahexacyclo[17.6.1.13,6.18,12.114,17.020,25]nonacosa-1,3(29),4,6,8,10,12,14(27),15,17,19(26),20,22,24-tetradecaen-9-ol
SMILESCCC1=C(C)/C2=C\C3=C(O)C=C/C(=C/C4=N/C(=C\C5=N/C(=C\C1=N2)c1ccccc15)C(CC)=C4C)N3
InChIInChI=1S/C31H28N4O/c1-5-20-17(3)24-13-19-11-12-31(36)30(32-19)14-25-18(4)21(6-2)27(34-25)16-29-23-10-8-7-9-22(23)28(35-29)15-26(20)33-24/h7-16,32,36H,5-6H2,1-4H3/b19-13-,24-13-,25-14+,26-15-,27-16-,28-15-,29-16-,30-14+
InChIKeyZEYDXAWZLCIBQF-SNQMMKJUSA-N
XLogP6.79
TPSA69.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4,16-diethyl-5,15-dimethyl-26,27,28,29-tetrazahexacyclo[17.6.1.13,6.18,12.114,17.020,25]nonacosa-1,3(29),4,6,8,10,12,14(27),15,17,19(26),20,22,24-tetradecaen-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,16-diethyl-5,15-dimethyl-26,27,28,29-tetrazahexacyclo[17.6.1.13,6.18,12.114,17.020,25]nonacosa-1,3(29),4,6,8,10,12,14(27),15,17,19(26),20,22,24-tetradecaen-9-ol?
The IUPAC name of 4,16-diethyl-5,15-dimethyl-26,27,28,29-tetrazahexacyclo[17.6.1.13,6.18,12.114,17.020,25]nonacosa-1,3(29),4,6,8,10,12,14(27),15,17,19(26),20,22,24-tetradecaen-9-ol (CID 135419439) is 4,16-diethyl-5,15-dimethyl-26,27,28,29-tetrazahexacyclo[17.6.1.13,6.18,12.114,17.020,25]nonacosa-1,3(29),4,6,8,10,12,14(27),15,17,19(26),20,22,24-tetradecaen-9-ol.
What is the SMILES notation for 4,16-diethyl-5,15-dimethyl-26,27,28,29-tetrazahexacyclo[17.6.1.13,6.18,12.114,17.020,25]nonacosa-1,3(29),4,6,8,10,12,14(27),15,17,19(26),20,22,24-tetradecaen-9-ol?
The canonical SMILES for 4,16-diethyl-5,15-dimethyl-26,27,28,29-tetrazahexacyclo[17.6.1.13,6.18,12.114,17.020,25]nonacosa-1,3(29),4,6,8,10,12,14(27),15,17,19(26),20,22,24-tetradecaen-9-ol is CCC1=C(C)/C2=C\C3=C(O)C=C/C(=C/C4=N/C(=C\C5=N/C(=C\C1=N2)c1ccccc15)C(CC)=C4C)N3.
What is the InChIKey of 4,16-diethyl-5,15-dimethyl-26,27,28,29-tetrazahexacyclo[17.6.1.13,6.18,12.114,17.020,25]nonacosa-1,3(29),4,6,8,10,12,14(27),15,17,19(26),20,22,24-tetradecaen-9-ol?
The InChIKey is ZEYDXAWZLCIBQF-SNQMMKJUSA-N. The full InChI is InChI=1S/C31H28N4O/c1-5-20-17(3)24-13-19-11-12-31(36)30(32-19)14-25-18(4)21(6-2)27(34-25)16-29-23-10-8-7-9-22(23)28(35-29)15-26(20)33-24/h7-16,32,36H,5-6H2,1-4H3/b19-13-,24-13-,25-14+,26-15-,27-16-,28-15-,29-16-,30-14+.
What are the key properties of 4,16-diethyl-5,15-dimethyl-26,27,28,29-tetrazahexacyclo[17.6.1.13,6.18,12.114,17.020,25]nonacosa-1,3(29),4,6,8,10,12,14(27),15,17,19(26),20,22,24-tetradecaen-9-ol?
4,16-diethyl-5,15-dimethyl-26,27,28,29-tetrazahexacyclo[17.6.1.13,6.18,12.114,17.020,25]nonacosa-1,3(29),4,6,8,10,12,14(27),15,17,19(26),20,22,24-tetradecaen-9-ol has a molecular weight of 472.59 g/mol, XLogP of 6.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,16-diethyl-5,15-dimethyl-26,27,28,29-tetrazahexacyclo[17.6.1.13,6.18,12.114,17.020,25]nonacosa-1,3(29),4,6,8,10,12,14(27),15,17,19(26),20,22,24-tetradecaen-9-ol is sourced from PubChem (CID 135419439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).