methyl (1R,9R,10S,11R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,11.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate

C21H24N2O2 — CID 154497671

IUPACmethyl (1R,9R,10S,11R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,11.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2[C@@H]3C=CCN4CC[C@@]5(c6ccccc6N[C@]15[C@H]2C)[C@H]34
InChIInChI=1S/C21H24N2O2/c1-12-16-13-6-5-10-23-11-9-20(18(13)23)14-7-3-4-8-15(14)22-21(12,20)17(16)19(24)25-2/h3-8,12-13,16-18,22H,9-11H2,1-2H3/t12-,13-,16-,17+,18-,20+,21+/m0/s1
InChIKeyAIOHHTSDUPUMNK-LGSHSHTRSA-N
MW336.44 g/mol
LogP2.42
Rot. Bonds1

About methyl (1R,9R,10S,11R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,11.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate

methyl (1R,9R,10S,11R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,11.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate (PubChem CID 154497671) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,11.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,10S,11R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,11.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate
PubChem CID154497671
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Namemethyl (1R,9R,10S,11R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,11.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2[C@@H]3C=CCN4CC[C@@]5(c6ccccc6N[C@]15[C@H]2C)[C@H]34
InChIInChI=1S/C21H24N2O2/c1-12-16-13-6-5-10-23-11-9-20(18(13)23)14-7-3-4-8-15(14)22-21(12,20)17(16)19(24)25-2/h3-8,12-13,16-18,22H,9-11H2,1-2H3/t12-,13-,16-,17+,18-,20+,21+/m0/s1
InChIKeyAIOHHTSDUPUMNK-LGSHSHTRSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,9R,10S,11R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,11.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,11R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,11.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,9R,10S,11R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,11.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate (CID 154497671) is methyl (1R,9R,10S,11R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,11.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,9R,10S,11R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,11.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,9R,10S,11R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,11.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate is COC(=O)[C@H]1[C@@H]2[C@@H]3C=CCN4CC[C@@]5(c6ccccc6N[C@]15[C@H]2C)[C@H]34.
What is the InChIKey of methyl (1R,9R,10S,11R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,11.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate?
The InChIKey is AIOHHTSDUPUMNK-LGSHSHTRSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-12-16-13-6-5-10-23-11-9-20(18(13)23)14-7-3-4-8-15(14)22-21(12,20)17(16)19(24)25-2/h3-8,12-13,16-18,22H,9-11H2,1-2H3/t12-,13-,16-,17+,18-,20+,21+/m0/s1.
What are the key properties of methyl (1R,9R,10S,11R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,11.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate?
methyl (1R,9R,10S,11R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,11.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,10S,11R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,11.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate is sourced from PubChem (CID 154497671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).