methyl (1S,16R)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylate

C22H22N2O2 — CID 98469684

IUPACmethyl (1S,16R)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylate
SMILESCOC(=O)[C@]12CC[C@@](C)(c3nc4cc5ccccc5cc4nc31)C2(C)C
InChIInChI=1S/C22H22N2O2/c1-20(2)21(3)9-10-22(20,19(25)26-4)18-17(21)23-15-11-13-7-5-6-8-14(13)12-16(15)24-18/h5-8,11-12H,9-10H2,1-4H3/t21-,22-/m0/s1
InChIKeyWUPKUQYIWMPOFJ-VXKWHMMOSA-N
MW346.43 g/mol
LogP4.29
Rot. Bonds1

About methyl (1S,16R)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylate

methyl (1S,16R)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylate (PubChem CID 98469684) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl (1S,16R)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,16R)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylate
PubChem CID98469684
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Namemethyl (1S,16R)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylate
SMILESCOC(=O)[C@]12CC[C@@](C)(c3nc4cc5ccccc5cc4nc31)C2(C)C
InChIInChI=1S/C22H22N2O2/c1-20(2)21(3)9-10-22(20,19(25)26-4)18-17(21)23-15-11-13-7-5-6-8-14(13)12-16(15)24-18/h5-8,11-12H,9-10H2,1-4H3/t21-,22-/m0/s1
InChIKeyWUPKUQYIWMPOFJ-VXKWHMMOSA-N
XLogP4.29
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze methyl (1S,16R)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,16R)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylate?
The IUPAC name of methyl (1S,16R)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylate (CID 98469684) is methyl (1S,16R)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylate.
What is the SMILES notation for methyl (1S,16R)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylate?
The canonical SMILES for methyl (1S,16R)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylate is COC(=O)[C@]12CC[C@@](C)(c3nc4cc5ccccc5cc4nc31)C2(C)C.
What is the InChIKey of methyl (1S,16R)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylate?
The InChIKey is WUPKUQYIWMPOFJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-20(2)21(3)9-10-22(20,19(25)26-4)18-17(21)23-15-11-13-7-5-6-8-14(13)12-16(15)24-18/h5-8,11-12H,9-10H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of methyl (1S,16R)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylate?
methyl (1S,16R)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,16R)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylate is sourced from PubChem (CID 98469684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).