20-methyl-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

C29H32N4O — CID 44559873

IUPAC20-methyl-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)C3CC2CC2NCCC3c4ccccc4N1C23
InChIInChI=1S/C29H32N4O/c1-16-23-15-32-11-9-20-22-14-18(34)6-7-24(22)31-28(20)27(32)13-17(23)12-25-29-21(8-10-30-25)19-4-2-3-5-26(19)33(16)29/h2-7,14-17,21,25,27,29-31,34H,8-13H2,1H3
InChIKeyVNSRPOPXZODCJM-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.80
Rot. Bonds

About 20-methyl-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-methyl-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 44559873) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is 20-methyl-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-methyl-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 CID44559873
Molecular FormulaC29H32N4O
Molecular Weight452.60 g/mol
Exact Mass452.26
IUPAC Name20-methyl-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)C3CC2CC2NCCC3c4ccccc4N1C23
InChIInChI=1S/C29H32N4O/c1-16-23-15-32-11-9-20-22-14-18(34)6-7-24(22)31-28(20)27(32)13-17(23)12-25-29-21(8-10-30-25)19-4-2-3-5-26(19)33(16)29/h2-7,14-17,21,25,27,29-31,34H,8-13H2,1H3
InChIKeyVNSRPOPXZODCJM-UHFFFAOYSA-N
XLogP4.80
TPSA54.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 20-methyl-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-methyl-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-methyl-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 44559873) is 20-methyl-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-methyl-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-methyl-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)C3CC2CC2NCCC3c4ccccc4N1C23.
What is the InChIKey of 20-methyl-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 VNSRPOPXZODCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O/c1-16-23-15-32-11-9-20-22-14-18(34)6-7-24(22)31-28(20)27(32)13-17(23)12-25-29-21(8-10-30-25)19-4-2-3-5-26(19)33(16)29/h2-7,14-17,21,25,27,29-31,34H,8-13H2,1H3.
What are the key properties of 20-methyl-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-methyl-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 452.60 g/mol, XLogP of 4.80, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methyl-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 44559873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).