(2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene

C21H23N3 — CID 10381147

IUPAC(2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene
SMILESCN1C[C@@H](c2ccccc2)[C@H]2c3[nH]c4ccccc4c3CCN2C1
InChIInChI=1S/C21H23N3/c1-23-13-18(15-7-3-2-4-8-15)21-20-17(11-12-24(21)14-23)16-9-5-6-10-19(16)22-20/h2-10,18,21-22H,11-14H2,1H3/t18-,21-/m0/s1
InChIKeyGHCPTPIVAPPHOE-RXVVDRJESA-N
MW317.44 g/mol
LogP3.75
Rot. Bonds1

About (2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene

(2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene (PubChem CID 10381147) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is (2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene.

Molecular Properties

Compound Name(2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene
PubChem CID10381147
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name(2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene
SMILESCN1C[C@@H](c2ccccc2)[C@H]2c3[nH]c4ccccc4c3CCN2C1
InChIInChI=1S/C21H23N3/c1-23-13-18(15-7-3-2-4-8-15)21-20-17(11-12-24(21)14-23)16-9-5-6-10-19(16)22-20/h2-10,18,21-22H,11-14H2,1H3/t18-,21-/m0/s1
InChIKeyGHCPTPIVAPPHOE-RXVVDRJESA-N
XLogP3.75
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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1-cyclobutyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141010489
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(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate
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methyl (1S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxylate
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(15S)-17-methyl-15-(2-methylbutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene
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(1S,20S,21R)-20-ethyl-21-phenyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,14,16,18-heptaene
CID 164666168

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene?
The IUPAC name of (2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene (CID 10381147) is (2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene.
What is the SMILES notation for (2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene?
The canonical SMILES for (2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene is CN1C[C@@H](c2ccccc2)[C@H]2c3[nH]c4ccccc4c3CCN2C1.
What is the InChIKey of (2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene?
The InChIKey is GHCPTPIVAPPHOE-RXVVDRJESA-N. The full InChI is InChI=1S/C21H23N3/c1-23-13-18(15-7-3-2-4-8-15)21-20-17(11-12-24(21)14-23)16-9-5-6-10-19(16)22-20/h2-10,18,21-22H,11-14H2,1H3/t18-,21-/m0/s1.
What are the key properties of (2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene?
(2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene has a molecular weight of 317.44 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene is sourced from PubChem (CID 10381147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).