methyl (1S,19S)-8,16-diazapentacyclo[10.6.1.01,15.02,7.08,19]nonadeca-2,4,6,12,14-pentaene-16-carboxylate

C19H20N2O2 — CID 11358748

IUPACmethyl (1S,19S)-8,16-diazapentacyclo[10.6.1.01,15.02,7.08,19]nonadeca-2,4,6,12,14-pentaene-16-carboxylate
SMILESCOC(=O)N1CC[C@]23C1=CC=C1CCCN(c4ccccc42)[C@@H]13
InChIInChI=1S/C19H20N2O2/c1-23-18(22)21-12-10-19-14-6-2-3-7-15(14)20-11-4-5-13(17(19)20)8-9-16(19)21/h2-3,6-9,17H,4-5,10-12H2,1H3/t17-,19+/m0/s1
InChIKeyCVKHSXVLPZSCMK-PKOBYXMFSA-N
MW308.38 g/mol
LogP3.20
Rot. Bonds

About methyl (1S,19S)-8,16-diazapentacyclo[10.6.1.01,15.02,7.08,19]nonadeca-2,4,6,12,14-pentaene-16-carboxylate

methyl (1S,19S)-8,16-diazapentacyclo[10.6.1.01,15.02,7.08,19]nonadeca-2,4,6,12,14-pentaene-16-carboxylate (PubChem CID 11358748) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl (1S,19S)-8,16-diazapentacyclo[10.6.1.01,15.02,7.08,19]nonadeca-2,4,6,12,14-pentaene-16-carboxylate.

Molecular Properties

Compound Namemethyl (1S,19S)-8,16-diazapentacyclo[10.6.1.01,15.02,7.08,19]nonadeca-2,4,6,12,14-pentaene-16-carboxylate
PubChem CID11358748
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Namemethyl (1S,19S)-8,16-diazapentacyclo[10.6.1.01,15.02,7.08,19]nonadeca-2,4,6,12,14-pentaene-16-carboxylate
SMILESCOC(=O)N1CC[C@]23C1=CC=C1CCCN(c4ccccc42)[C@@H]13
InChIInChI=1S/C19H20N2O2/c1-23-18(22)21-12-10-19-14-6-2-3-7-15(14)20-11-4-5-13(17(19)20)8-9-16(19)21/h2-3,6-9,17H,4-5,10-12H2,1H3/t17-,19+/m0/s1
InChIKeyCVKHSXVLPZSCMK-PKOBYXMFSA-N
XLogP3.20
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,19S)-8,16-diazapentacyclo[10.6.1.01,15.02,7.08,19]nonadeca-2,4,6,12,14-pentaene-16-carboxylate?
The IUPAC name of methyl (1S,19S)-8,16-diazapentacyclo[10.6.1.01,15.02,7.08,19]nonadeca-2,4,6,12,14-pentaene-16-carboxylate (CID 11358748) is methyl (1S,19S)-8,16-diazapentacyclo[10.6.1.01,15.02,7.08,19]nonadeca-2,4,6,12,14-pentaene-16-carboxylate.
What is the SMILES notation for methyl (1S,19S)-8,16-diazapentacyclo[10.6.1.01,15.02,7.08,19]nonadeca-2,4,6,12,14-pentaene-16-carboxylate?
The canonical SMILES for methyl (1S,19S)-8,16-diazapentacyclo[10.6.1.01,15.02,7.08,19]nonadeca-2,4,6,12,14-pentaene-16-carboxylate is COC(=O)N1CC[C@]23C1=CC=C1CCCN(c4ccccc42)[C@@H]13.
What is the InChIKey of methyl (1S,19S)-8,16-diazapentacyclo[10.6.1.01,15.02,7.08,19]nonadeca-2,4,6,12,14-pentaene-16-carboxylate?
The InChIKey is CVKHSXVLPZSCMK-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-23-18(22)21-12-10-19-14-6-2-3-7-15(14)20-11-4-5-13(17(19)20)8-9-16(19)21/h2-3,6-9,17H,4-5,10-12H2,1H3/t17-,19+/m0/s1.
What are the key properties of methyl (1S,19S)-8,16-diazapentacyclo[10.6.1.01,15.02,7.08,19]nonadeca-2,4,6,12,14-pentaene-16-carboxylate?
methyl (1S,19S)-8,16-diazapentacyclo[10.6.1.01,15.02,7.08,19]nonadeca-2,4,6,12,14-pentaene-16-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,19S)-8,16-diazapentacyclo[10.6.1.01,15.02,7.08,19]nonadeca-2,4,6,12,14-pentaene-16-carboxylate is sourced from PubChem (CID 11358748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).