methyl (1S,9R,16R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18-carboxylate

C21H24N2O2 — CID 23626484

IUPACmethyl (1S,9R,16R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18-carboxylate
SMILESCOC(=O)C1=C[C@@]23CCCN4CC[C@@]5(c6ccccc6N[C@]15CC2)[C@@H]43
InChIInChI=1S/C21H24N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,13,18,22H,4,7-12H2,1H3/t18-,19+,20+,21+/m0/s1
InChIKeyTWIOZZYFVQAUFH-DOIPELPJSA-N
MW336.44 g/mol
LogP2.85
Rot. Bonds1

About methyl (1S,9R,16R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18-carboxylate

methyl (1S,9R,16R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18-carboxylate (PubChem CID 23626484) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is methyl (1S,9R,16R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9R,16R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18-carboxylate
PubChem CID23626484
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Namemethyl (1S,9R,16R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18-carboxylate
SMILESCOC(=O)C1=C[C@@]23CCCN4CC[C@@]5(c6ccccc6N[C@]15CC2)[C@@H]43
InChIInChI=1S/C21H24N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,13,18,22H,4,7-12H2,1H3/t18-,19+,20+,21+/m0/s1
InChIKeyTWIOZZYFVQAUFH-DOIPELPJSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S,9R,16R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18-carboxylate with MolForge

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Related Compounds

methyl (1R,9S,16R,18S,21R)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 162941339
methyl (1R,9S,10R,12S,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 99722865
methyl (9S,12R,19S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 139291817
methyl (1R,9S,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 99722867
methyl (1S,9R,10R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 163006826
methyl (1S,9R,10R,12R,19S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 22216320
methyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 137325361
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
18-(1-methoxyethenyl)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene
CID 163098338
methyl (12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 139291855
methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 1403409
methyl (1S,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate
CID 15885170

Frequently Asked Questions

What is the IUPAC name of methyl (1S,9R,16R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18-carboxylate?
The IUPAC name of methyl (1S,9R,16R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18-carboxylate (CID 23626484) is methyl (1S,9R,16R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18-carboxylate.
What is the SMILES notation for methyl (1S,9R,16R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18-carboxylate?
The canonical SMILES for methyl (1S,9R,16R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18-carboxylate is COC(=O)C1=C[C@@]23CCCN4CC[C@@]5(c6ccccc6N[C@]15CC2)[C@@H]43.
What is the InChIKey of methyl (1S,9R,16R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18-carboxylate?
The InChIKey is TWIOZZYFVQAUFH-DOIPELPJSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,13,18,22H,4,7-12H2,1H3/t18-,19+,20+,21+/m0/s1.
What are the key properties of methyl (1S,9R,16R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18-carboxylate?
methyl (1S,9R,16R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9R,16R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,17-tetraene-18-carboxylate is sourced from PubChem (CID 23626484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).