N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]-3-hydroxy-6-phenyl-2-(2-phenylethyl)hexanamide

C41H51N2O4+ — CID 57138671

IUPACN-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]-3-hydroxy-6-phenyl-2-(2-phenylethyl)hexanamide
SMILESCOc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](CC2CC2)(NC(=O)C(CCc2ccccc2)C(O)CCCc2ccccc2)CC[C@]314
InChIInChI=1S/C41H50N2O4/c1-46-36-23-21-31-26-34-33-15-9-17-37-41(33,38(31)39(36)47-37)24-25-43(34,27-30-18-19-30)42-40(45)32(22-20-29-12-6-3-7-13-29)35(44)16-8-14-28-10-4-2-5-11-28/h2-7,10-13,21,23,30,32-35,37,44H,8-9,14-20,22,24-27H2,1H3/p+1/t32?,33-,34+,35?,37-,41+,43?/m0/s1
InChIKeyUJVIMAOSLCHTAJ-JBKZJVCYSA-O
MW635.87 g/mol
LogP6.71
Rot. Bonds13

About N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]-3-hydroxy-6-phenyl-2-(2-phenylethyl)hexanamide

N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]-3-hydroxy-6-phenyl-2-(2-phenylethyl)hexanamide (PubChem CID 57138671) has the molecular formula C41H51N2O4+ and a molecular weight of 635.87 g/mol. Its IUPAC name is N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]-3-hydroxy-6-phenyl-2-(2-phenylethyl)hexanamide.

Molecular Properties

Compound NameN-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]-3-hydroxy-6-phenyl-2-(2-phenylethyl)hexanamide
PubChem CID57138671
Molecular FormulaC41H51N2O4+
Molecular Weight635.87 g/mol
Exact Mass635.38
IUPAC NameN-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]-3-hydroxy-6-phenyl-2-(2-phenylethyl)hexanamide
SMILESCOc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](CC2CC2)(NC(=O)C(CCc2ccccc2)C(O)CCCc2ccccc2)CC[C@]314
InChIInChI=1S/C41H50N2O4/c1-46-36-23-21-31-26-34-33-15-9-17-37-41(33,38(31)39(36)47-37)24-25-43(34,27-30-18-19-30)42-40(45)32(22-20-29-12-6-3-7-13-29)35(44)16-8-14-28-10-4-2-5-11-28/h2-7,10-13,21,23,30,32-35,37,44H,8-9,14-20,22,24-27H2,1H3/p+1/t32?,33-,34+,35?,37-,41+,43?/m0/s1
InChIKeyUJVIMAOSLCHTAJ-JBKZJVCYSA-O
XLogP6.71
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.87
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]-3-hydroxy-6-phenyl-2-(2-phenylethyl)hexanamide with MolForge

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Related Compounds

(4R,7aS,12bS)-3-(cyclopropylmethyl)-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol
CID 42623406
(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
(4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134526209
[3-[[(4R,4aR,7aS,12bS)-3-methyl-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]amino]-3-oxo-1-phenyl-2-(trifluoromethoxy)prop-1-enyl] acetate
CID 57202405
(4R,4aR,7aS,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 169437794
(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
(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,7R,7aR,12bS)-9-methoxy-3,3-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol iodide
CID 76965957
(4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 50917445
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-6-(4-phenylbutanoyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13065552
N-[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(cyclohexylmethyl)-8-phenyloctanamide
CID 57060446
[4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate
CID 25232053

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]-3-hydroxy-6-phenyl-2-(2-phenylethyl)hexanamide?
The IUPAC name of N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]-3-hydroxy-6-phenyl-2-(2-phenylethyl)hexanamide (CID 57138671) is N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]-3-hydroxy-6-phenyl-2-(2-phenylethyl)hexanamide.
What is the SMILES notation for N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]-3-hydroxy-6-phenyl-2-(2-phenylethyl)hexanamide?
The canonical SMILES for N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]-3-hydroxy-6-phenyl-2-(2-phenylethyl)hexanamide is COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](CC2CC2)(NC(=O)C(CCc2ccccc2)C(O)CCCc2ccccc2)CC[C@]314.
What is the InChIKey of N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]-3-hydroxy-6-phenyl-2-(2-phenylethyl)hexanamide?
The InChIKey is UJVIMAOSLCHTAJ-JBKZJVCYSA-O. The full InChI is InChI=1S/C41H50N2O4/c1-46-36-23-21-31-26-34-33-15-9-17-37-41(33,38(31)39(36)47-37)24-25-43(34,27-30-18-19-30)42-40(45)32(22-20-29-12-6-3-7-13-29)35(44)16-8-14-28-10-4-2-5-11-28/h2-7,10-13,21,23,30,32-35,37,44H,8-9,14-20,22,24-27H2,1H3/p+1/t32?,33-,34+,35?,37-,41+,43?/m0/s1.
What are the key properties of N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]-3-hydroxy-6-phenyl-2-(2-phenylethyl)hexanamide?
N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]-3-hydroxy-6-phenyl-2-(2-phenylethyl)hexanamide has a molecular weight of 635.87 g/mol, XLogP of 6.71, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]-3-hydroxy-6-phenyl-2-(2-phenylethyl)hexanamide is sourced from PubChem (CID 57138671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).