20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26-octaen-11-ol

C30H34N4O — CID 101208713

IUPAC20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26-octaen-11-ol
SMILESCC1C2=CN3CCc4c([nH]c5ccc(O)cc45)C3CC2CC2C3C(CCN2C)c2ccccc2N13
InChIInChI=1S/C30H34N4O/c1-17-24-16-33-12-10-21-23-15-19(35)7-8-25(23)31-29(21)27(33)13-18(24)14-28-30-22(9-11-32(28)2)20-5-3-4-6-26(20)34(17)30/h3-8,15-18,22,27-28,30-31,35H,9-14H2,1-2H3
InChIKeyMUUBIWIRHRSEQS-UHFFFAOYSA-N
MW466.63 g/mol
LogP5.15
Rot. Bonds

About 20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26-octaen-11-ol

20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26-octaen-11-ol (PubChem CID 101208713) has the molecular formula C30H34N4O and a molecular weight of 466.63 g/mol. Its IUPAC name is 20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26-octaen-11-ol.

Molecular Properties

Compound Name20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26-octaen-11-ol
PubChem CID101208713
Molecular FormulaC30H34N4O
Molecular Weight466.63 g/mol
Exact Mass466.27
IUPAC Name20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26-octaen-11-ol
SMILESCC1C2=CN3CCc4c([nH]c5ccc(O)cc45)C3CC2CC2C3C(CCN2C)c2ccccc2N13
InChIInChI=1S/C30H34N4O/c1-17-24-16-33-12-10-21-23-15-19(35)7-8-25(23)31-29(21)27(33)13-18(24)14-28-30-22(9-11-32(28)2)20-5-3-4-6-26(20)34(17)30/h3-8,15-18,22,27-28,30-31,35H,9-14H2,1-2H3
InChIKeyMUUBIWIRHRSEQS-UHFFFAOYSA-N
XLogP5.15
TPSA45.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26-octaen-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26-octaen-11-ol?
The IUPAC name of 20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26-octaen-11-ol (CID 101208713) is 20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26-octaen-11-ol.
What is the SMILES notation for 20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26-octaen-11-ol?
The canonical SMILES for 20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26-octaen-11-ol is CC1C2=CN3CCc4c([nH]c5ccc(O)cc45)C3CC2CC2C3C(CCN2C)c2ccccc2N13.
What is the InChIKey of 20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26-octaen-11-ol?
The InChIKey is MUUBIWIRHRSEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O/c1-17-24-16-33-12-10-21-23-15-19(35)7-8-25(23)31-29(21)27(33)13-18(24)14-28-30-22(9-11-32(28)2)20-5-3-4-6-26(20)34(17)30/h3-8,15-18,22,27-28,30-31,35H,9-14H2,1-2H3.
What are the key properties of 20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26-octaen-11-ol?
20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26-octaen-11-ol has a molecular weight of 466.63 g/mol, XLogP of 5.15, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26-octaen-11-ol is sourced from PubChem (CID 101208713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).