methyl (1R,4S,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.11,4.04,12.06,11.016,20]henicosa-2,6,8,10-tetraene-3-carboxylate

C21H24N2O2 — CID 162996196

IUPACmethyl (1R,4S,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.11,4.04,12.06,11.016,20]henicosa-2,6,8,10-tetraene-3-carboxylate
SMILESCOC(=O)C1=C[C@@]23CCCN4CC[C@H]([C@H]5c6ccccc6N[C@]15C2)[C@@H]43
InChIInChI=1S/C21H24N2O2/c1-25-19(24)15-11-20-8-4-9-23-10-7-14(18(20)23)17-13-5-2-3-6-16(13)22-21(15,17)12-20/h2-3,5-6,11,14,17-18,22H,4,7-10,12H2,1H3/t14-,17-,18-,20+,21-/m1/s1
InChIKeyWXVRWRIEWGWIHU-QEWHTSGOSA-N
MW336.44 g/mol
LogP2.92
Rot. Bonds1

About methyl (1R,4S,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.11,4.04,12.06,11.016,20]henicosa-2,6,8,10-tetraene-3-carboxylate

methyl (1R,4S,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.11,4.04,12.06,11.016,20]henicosa-2,6,8,10-tetraene-3-carboxylate (PubChem CID 162996196) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is methyl (1R,4S,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.11,4.04,12.06,11.016,20]henicosa-2,6,8,10-tetraene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.11,4.04,12.06,11.016,20]henicosa-2,6,8,10-tetraene-3-carboxylate
PubChem CID162996196
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Namemethyl (1R,4S,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.11,4.04,12.06,11.016,20]henicosa-2,6,8,10-tetraene-3-carboxylate
SMILESCOC(=O)C1=C[C@@]23CCCN4CC[C@H]([C@H]5c6ccccc6N[C@]15C2)[C@@H]43
InChIInChI=1S/C21H24N2O2/c1-25-19(24)15-11-20-8-4-9-23-10-7-14(18(20)23)17-13-5-2-3-6-16(13)22-21(15,17)12-20/h2-3,5-6,11,14,17-18,22H,4,7-10,12H2,1H3/t14-,17-,18-,20+,21-/m1/s1
InChIKeyWXVRWRIEWGWIHU-QEWHTSGOSA-N
XLogP2.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,4S,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.11,4.04,12.06,11.016,20]henicosa-2,6,8,10-tetraene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.11,4.04,12.06,11.016,20]henicosa-2,6,8,10-tetraene-3-carboxylate?
The IUPAC name of methyl (1R,4S,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.11,4.04,12.06,11.016,20]henicosa-2,6,8,10-tetraene-3-carboxylate (CID 162996196) is methyl (1R,4S,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.11,4.04,12.06,11.016,20]henicosa-2,6,8,10-tetraene-3-carboxylate.
What is the SMILES notation for methyl (1R,4S,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.11,4.04,12.06,11.016,20]henicosa-2,6,8,10-tetraene-3-carboxylate?
The canonical SMILES for methyl (1R,4S,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.11,4.04,12.06,11.016,20]henicosa-2,6,8,10-tetraene-3-carboxylate is COC(=O)C1=C[C@@]23CCCN4CC[C@H]([C@H]5c6ccccc6N[C@]15C2)[C@@H]43.
What is the InChIKey of methyl (1R,4S,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.11,4.04,12.06,11.016,20]henicosa-2,6,8,10-tetraene-3-carboxylate?
The InChIKey is WXVRWRIEWGWIHU-QEWHTSGOSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-25-19(24)15-11-20-8-4-9-23-10-7-14(18(20)23)17-13-5-2-3-6-16(13)22-21(15,17)12-20/h2-3,5-6,11,14,17-18,22H,4,7-10,12H2,1H3/t14-,17-,18-,20+,21-/m1/s1.
What are the key properties of methyl (1R,4S,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.11,4.04,12.06,11.016,20]henicosa-2,6,8,10-tetraene-3-carboxylate?
methyl (1R,4S,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.11,4.04,12.06,11.016,20]henicosa-2,6,8,10-tetraene-3-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.11,4.04,12.06,11.016,20]henicosa-2,6,8,10-tetraene-3-carboxylate is sourced from PubChem (CID 162996196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).