(1S,9R,12R)-13-(2-phenylethyl)-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine

C22H26N2O — CID 25180470

IUPAC(1S,9R,12R)-13-(2-phenylethyl)-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine
SMILESNc1cccc2c1O[C@@H]1CC[C@@H]3C[C@@]21CCN3CCc1ccccc1
InChIInChI=1S/C22H26N2O/c23-19-8-4-7-18-21(19)25-20-10-9-17-15-22(18,20)12-14-24(17)13-11-16-5-2-1-3-6-16/h1-8,17,20H,9-15,23H2/t17-,20-,22+/m1/s1
InChIKeyYHECPVYIPUUEDT-ZNLUXHQJSA-N
MW334.46 g/mol
LogP3.77
Rot. Bonds3

About (1S,9R,12R)-13-(2-phenylethyl)-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine

(1S,9R,12R)-13-(2-phenylethyl)-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine (PubChem CID 25180470) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,9R,12R)-13-(2-phenylethyl)-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine.

Molecular Properties

Compound Name(1S,9R,12R)-13-(2-phenylethyl)-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine
PubChem CID25180470
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name(1S,9R,12R)-13-(2-phenylethyl)-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine
SMILESNc1cccc2c1O[C@@H]1CC[C@@H]3C[C@@]21CCN3CCc1ccccc1
InChIInChI=1S/C22H26N2O/c23-19-8-4-7-18-21(19)25-20-10-9-17-15-22(18,20)12-14-24(17)13-11-16-5-2-1-3-6-16/h1-8,17,20H,9-15,23H2/t17-,20-,22+/m1/s1
InChIKeyYHECPVYIPUUEDT-ZNLUXHQJSA-N
XLogP3.77
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,9R,12R)-13-(2-phenylethyl)-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine with MolForge

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Related Compounds

2-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 57485515
(1S,9R,12S)-11-benzyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-ol
CID 25180674
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
(1R,8R,10S,11S)-12-(2-phenylethyl)-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,8-diol
CID 71541564
but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 170752361
2,2-dimethyl-1-(2-phenylethyl)pyrrolidin-3-amine
CID 117016985
N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide
CID 70222037
(4aS,9aR)-2-methyl-4a-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-8-ol
CID 46230439
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 70220549
3-[(9R)-9-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]benzamide
CID 58680398

Frequently Asked Questions

What is the IUPAC name of (1S,9R,12R)-13-(2-phenylethyl)-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine?
The IUPAC name of (1S,9R,12R)-13-(2-phenylethyl)-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine (CID 25180470) is (1S,9R,12R)-13-(2-phenylethyl)-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine.
What is the SMILES notation for (1S,9R,12R)-13-(2-phenylethyl)-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine?
The canonical SMILES for (1S,9R,12R)-13-(2-phenylethyl)-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine is Nc1cccc2c1O[C@@H]1CC[C@@H]3C[C@@]21CCN3CCc1ccccc1.
What is the InChIKey of (1S,9R,12R)-13-(2-phenylethyl)-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine?
The InChIKey is YHECPVYIPUUEDT-ZNLUXHQJSA-N. The full InChI is InChI=1S/C22H26N2O/c23-19-8-4-7-18-21(19)25-20-10-9-17-15-22(18,20)12-14-24(17)13-11-16-5-2-1-3-6-16/h1-8,17,20H,9-15,23H2/t17-,20-,22+/m1/s1.
What are the key properties of (1S,9R,12R)-13-(2-phenylethyl)-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine?
(1S,9R,12R)-13-(2-phenylethyl)-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine has a molecular weight of 334.46 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,12R)-13-(2-phenylethyl)-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine is sourced from PubChem (CID 25180470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).