(1S)-16-(cyclopropylmethyl)-8-phenylmethoxy-6,19-dioxa-17-aza-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-triene

C28H33N2O3+ — CID 163669059

IUPAC(1S)-16-(cyclopropylmethyl)-8-phenylmethoxy-6,19-dioxa-17-aza-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-triene
SMILESc1ccc(COc2ccc3c4c2OC2CCC[C@]56OCN[N+](CC7CC7)(CCC425)C6C3)cc1
InChIInChI=1S/C28H33N2O3/c1-2-5-20(6-3-1)17-31-22-11-10-21-15-23-28-12-4-7-24-27(28,25(21)26(22)33-24)13-14-30(23,29-18-32-28)16-19-8-9-19/h1-3,5-6,10-11,19,23-24,29H,4,7-9,12-18H2/q+1/t23?,24?,27?,28-,30?/m1/s1
InChIKeyWSTFKCRYJRGNTM-PLZAXJQXSA-N
MW445.58 g/mol
LogP4.23
Rot. Bonds5

About (1S)-16-(cyclopropylmethyl)-8-phenylmethoxy-6,19-dioxa-17-aza-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-triene

(1S)-16-(cyclopropylmethyl)-8-phenylmethoxy-6,19-dioxa-17-aza-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-triene (PubChem CID 163669059) has the molecular formula C28H33N2O3+ and a molecular weight of 445.58 g/mol. Its IUPAC name is (1S)-16-(cyclopropylmethyl)-8-phenylmethoxy-6,19-dioxa-17-aza-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-triene.

Molecular Properties

Compound Name(1S)-16-(cyclopropylmethyl)-8-phenylmethoxy-6,19-dioxa-17-aza-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-triene
PubChem CID163669059
Molecular FormulaC28H33N2O3+
Molecular Weight445.58 g/mol
Exact Mass445.25
IUPAC Name(1S)-16-(cyclopropylmethyl)-8-phenylmethoxy-6,19-dioxa-17-aza-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-triene
SMILESc1ccc(COc2ccc3c4c2OC2CCC[C@]56OCN[N+](CC7CC7)(CCC425)C6C3)cc1
InChIInChI=1S/C28H33N2O3/c1-2-5-20(6-3-1)17-31-22-11-10-21-15-23-28-12-4-7-24-27(28,25(21)26(22)33-24)13-14-30(23,29-18-32-28)16-19-8-9-19/h1-3,5-6,10-11,19,23-24,29H,4,7-9,12-18H2/q+1/t23?,24?,27?,28-,30?/m1/s1
InChIKeyWSTFKCRYJRGNTM-PLZAXJQXSA-N
XLogP4.23
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1S)-16-(cyclopropylmethyl)-8-phenylmethoxy-6,19-dioxa-17-aza-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-triene with MolForge

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Related Compounds

(4R,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-9-phenylmethoxy-4a-(3-phenylpropoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium;trifluoromethanesulfonate
CID 87581718
(4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 20833992
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-phenylmethoxy-4a-(3-phenylprop-2-enoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 86621731
(4aS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59129729
(3R,4aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 10394028
(4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]
CID 129172721
(4'aS,7'aR)-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 71150009
(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 87581483
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methoxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 68812409
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;hydrochloride
CID 42624317
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
CID 131872788
(2S)-2-[(4S,4aS,6S,7R,7aS,12bR)-3-(cyclopropylmethyl)-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
CID 166880699

Frequently Asked Questions

What is the IUPAC name of (1S)-16-(cyclopropylmethyl)-8-phenylmethoxy-6,19-dioxa-17-aza-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-triene?
The IUPAC name of (1S)-16-(cyclopropylmethyl)-8-phenylmethoxy-6,19-dioxa-17-aza-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-triene (CID 163669059) is (1S)-16-(cyclopropylmethyl)-8-phenylmethoxy-6,19-dioxa-17-aza-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-triene.
What is the SMILES notation for (1S)-16-(cyclopropylmethyl)-8-phenylmethoxy-6,19-dioxa-17-aza-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-triene?
The canonical SMILES for (1S)-16-(cyclopropylmethyl)-8-phenylmethoxy-6,19-dioxa-17-aza-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-triene is c1ccc(COc2ccc3c4c2OC2CCC[C@]56OCN[N+](CC7CC7)(CCC425)C6C3)cc1.
What is the InChIKey of (1S)-16-(cyclopropylmethyl)-8-phenylmethoxy-6,19-dioxa-17-aza-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-triene?
The InChIKey is WSTFKCRYJRGNTM-PLZAXJQXSA-N. The full InChI is InChI=1S/C28H33N2O3/c1-2-5-20(6-3-1)17-31-22-11-10-21-15-23-28-12-4-7-24-27(28,25(21)26(22)33-24)13-14-30(23,29-18-32-28)16-19-8-9-19/h1-3,5-6,10-11,19,23-24,29H,4,7-9,12-18H2/q+1/t23?,24?,27?,28-,30?/m1/s1.
What are the key properties of (1S)-16-(cyclopropylmethyl)-8-phenylmethoxy-6,19-dioxa-17-aza-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-triene?
(1S)-16-(cyclopropylmethyl)-8-phenylmethoxy-6,19-dioxa-17-aza-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-triene has a molecular weight of 445.58 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-16-(cyclopropylmethyl)-8-phenylmethoxy-6,19-dioxa-17-aza-16-azoniahexacyclo[9.8.2.01,13.05,13.07,12.016,20]henicosa-7,9,11-triene is sourced from PubChem (CID 163669059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).