methyl (1S,21R)-3-benzyl-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate

C28H28N2O2 — CID 177493335

IUPACmethyl (1S,21R)-3-benzyl-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate
SMILESCOC(=O)[C@]12CCC=C3C=CCN(CCc4c1n(Cc1ccccc1)c1ccccc41)[C@H]32
InChIInChI=1S/C28H28N2O2/c1-32-27(31)28-16-7-11-21-12-8-17-29(25(21)28)18-15-23-22-13-5-6-14-24(22)30(26(23)28)19-20-9-3-2-4-10-20/h2-6,8-14,25H,7,15-19H2,1H3/t25-,28+/m1/s1
InChIKeyVOCGSFQNWYEGJC-NAKRPHOHSA-N
MW424.54 g/mol
LogP4.62
Rot. Bonds3

About methyl (1S,21R)-3-benzyl-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate

methyl (1S,21R)-3-benzyl-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate (PubChem CID 177493335) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is methyl (1S,21R)-3-benzyl-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,21R)-3-benzyl-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate
PubChem CID177493335
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Namemethyl (1S,21R)-3-benzyl-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate
SMILESCOC(=O)[C@]12CCC=C3C=CCN(CCc4c1n(Cc1ccccc1)c1ccccc41)[C@H]32
InChIInChI=1S/C28H28N2O2/c1-32-27(31)28-16-7-11-21-12-8-17-29(25(21)28)18-15-23-22-13-5-6-14-24(22)30(26(23)28)19-20-9-3-2-4-10-20/h2-6,8-14,25H,7,15-19H2,1H3/t25-,28+/m1/s1
InChIKeyVOCGSFQNWYEGJC-NAKRPHOHSA-N
XLogP4.62
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1S,21R)-3-benzyl-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate with MolForge

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Related Compounds

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methyl 4-amino-1-benzylpiperidine-4-carboxylate
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(12bS)-12-benzyl-12b-methyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine
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methyl (1S,21R)-18-tri(propan-2-yl)silyloxy-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate
CID 71768177
methyl 2-[(2R,3R,12bR)-12-benzyl-3-ethyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate
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methyl 9-benzyl-1-[2-(trimethylsilylmethyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
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dimethyl (1R,15R,18R)-17-acetyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1,3-dicarboxylate
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(9-benzyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate
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methyl (15R,17R)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CID 16757745

Frequently Asked Questions

What is the IUPAC name of methyl (1S,21R)-3-benzyl-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate?
The IUPAC name of methyl (1S,21R)-3-benzyl-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate (CID 177493335) is methyl (1S,21R)-3-benzyl-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate.
What is the SMILES notation for methyl (1S,21R)-3-benzyl-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate?
The canonical SMILES for methyl (1S,21R)-3-benzyl-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate is COC(=O)[C@]12CCC=C3C=CCN(CCc4c1n(Cc1ccccc1)c1ccccc41)[C@H]32.
What is the InChIKey of methyl (1S,21R)-3-benzyl-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate?
The InChIKey is VOCGSFQNWYEGJC-NAKRPHOHSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-32-27(31)28-16-7-11-21-12-8-17-29(25(21)28)18-15-23-22-13-5-6-14-24(22)30(26(23)28)19-20-9-3-2-4-10-20/h2-6,8-14,25H,7,15-19H2,1H3/t25-,28+/m1/s1.
What are the key properties of methyl (1S,21R)-3-benzyl-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate?
methyl (1S,21R)-3-benzyl-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,21R)-3-benzyl-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate is sourced from PubChem (CID 177493335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).