3-[(1S,12R)-13-(2-phenylethyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl]phenol

C28H28N2O — CID 10409197

IUPAC3-[(1S,12R)-13-(2-phenylethyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl]phenol
SMILESOc1cccc([C@@]23CCN(CCc4ccccc4)[C@@H](Cc4[nH]c5ccccc5c42)C3)c1
InChIInChI=1S/C28H28N2O/c31-23-10-6-9-21(17-23)28-14-16-30(15-13-20-7-2-1-3-8-20)22(19-28)18-26-27(28)24-11-4-5-12-25(24)29-26/h1-12,17,22,29,31H,13-16,18-19H2/t22-,28-/m0/s1
InChIKeyVKQDNMNJRBVFMC-DWACAAAGSA-N
MW408.55 g/mol
LogP5.42
Rot. Bonds4

About 3-[(1S,12R)-13-(2-phenylethyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl]phenol

3-[(1S,12R)-13-(2-phenylethyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl]phenol (PubChem CID 10409197) has the molecular formula C28H28N2O and a molecular weight of 408.55 g/mol. Its IUPAC name is 3-[(1S,12R)-13-(2-phenylethyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl]phenol.

Molecular Properties

Compound Name3-[(1S,12R)-13-(2-phenylethyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl]phenol
PubChem CID10409197
Molecular FormulaC28H28N2O
Molecular Weight408.55 g/mol
Exact Mass408.22
IUPAC Name3-[(1S,12R)-13-(2-phenylethyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl]phenol
SMILESOc1cccc([C@@]23CCN(CCc4ccccc4)[C@@H](Cc4[nH]c5ccccc5c42)C3)c1
InChIInChI=1S/C28H28N2O/c31-23-10-6-9-21(17-23)28-14-16-30(15-13-20-7-2-1-3-8-20)22(19-28)18-26-27(28)24-11-4-5-12-25(24)29-26/h1-12,17,22,29,31H,13-16,18-19H2/t22-,28-/m0/s1
InChIKeyVKQDNMNJRBVFMC-DWACAAAGSA-N
XLogP5.42
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(1S,12R)-13-(2-phenylethyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl]phenol with MolForge

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Related Compounds

(1R,12S)-1-(3-methoxyphenyl)-13-(3-phenylpropyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
CID 10071729
3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide
CID 71396949
3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 46877850
ethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 170752331
(4aS,11aR)-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692930
but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 170752361
3-[8-(hydroxymethyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 139511644
3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol
CID 73356767
(4aS,11aR)-9-chloro-4a-(3-hydroxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692791
3-[(4aS)-7-chloro-2-(2-phenylethyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl]phenol
CID 57274064
3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 155771773
(1R,16S)-1-(3-methoxyphenyl)-17-methyl-13,17-diazapentacyclo[14.3.1.02,14.03,12.06,11]icosa-2(14),3(12),4,6,8,10-hexaene
CID 10022797

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,12R)-13-(2-phenylethyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl]phenol?
The IUPAC name of 3-[(1S,12R)-13-(2-phenylethyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl]phenol (CID 10409197) is 3-[(1S,12R)-13-(2-phenylethyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl]phenol.
What is the SMILES notation for 3-[(1S,12R)-13-(2-phenylethyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl]phenol?
The canonical SMILES for 3-[(1S,12R)-13-(2-phenylethyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl]phenol is Oc1cccc([C@@]23CCN(CCc4ccccc4)[C@@H](Cc4[nH]c5ccccc5c42)C3)c1.
What is the InChIKey of 3-[(1S,12R)-13-(2-phenylethyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl]phenol?
The InChIKey is VKQDNMNJRBVFMC-DWACAAAGSA-N. The full InChI is InChI=1S/C28H28N2O/c31-23-10-6-9-21(17-23)28-14-16-30(15-13-20-7-2-1-3-8-20)22(19-28)18-26-27(28)24-11-4-5-12-25(24)29-26/h1-12,17,22,29,31H,13-16,18-19H2/t22-,28-/m0/s1.
What are the key properties of 3-[(1S,12R)-13-(2-phenylethyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl]phenol?
3-[(1S,12R)-13-(2-phenylethyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl]phenol has a molecular weight of 408.55 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,12R)-13-(2-phenylethyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl]phenol is sourced from PubChem (CID 10409197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).