N-[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-6-phenylhexanamide

C37H50N2O4 — CID 56990106

IUPACN-[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-6-phenylhexanamide
SMILESCCCCN(C(=O)CCCCCc1ccccc1)[C@H]1CC[C@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2O)[C@H]1O5
InChIInChI=1S/C37H50N2O4/c1-3-4-20-39(33(41)14-10-6-9-13-25-11-7-5-8-12-25)29-17-16-28-30-22-26-15-18-32(42-2)35-34(26)37(28,36(29)43-35)19-21-38(30)24-27-23-31(27)40/h5,7-8,11-12,15,18,27-31,36,40H,3-4,6,9-10,13-14,16-17,19-24H2,1-2H3/t27?,28-,29-,30+,31?,36-,37-/m0/s1
InChIKeyNLGOPTRHBJSNFU-UYDXDDAUSA-N
MW586.82 g/mol
LogP5.92
Rot. Bonds13

About N-[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-6-phenylhexanamide

N-[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-6-phenylhexanamide (PubChem CID 56990106) has the molecular formula C37H50N2O4 and a molecular weight of 586.82 g/mol. Its IUPAC name is N-[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-6-phenylhexanamide.

Molecular Properties

Compound NameN-[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-6-phenylhexanamide
PubChem CID56990106
Molecular FormulaC37H50N2O4
Molecular Weight586.82 g/mol
Exact Mass586.38
IUPAC NameN-[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-6-phenylhexanamide
SMILESCCCCN(C(=O)CCCCCc1ccccc1)[C@H]1CC[C@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2O)[C@H]1O5
InChIInChI=1S/C37H50N2O4/c1-3-4-20-39(33(41)14-10-6-9-13-25-11-7-5-8-12-25)29-17-16-28-30-22-26-15-18-32(42-2)35-34(26)37(28,36(29)43-35)19-21-38(30)24-27-23-31(27)40/h5,7-8,11-12,15,18,27-31,36,40H,3-4,6,9-10,13-14,16-17,19-24H2,1-2H3/t27?,28-,29-,30+,31?,36-,37-/m0/s1
InChIKeyNLGOPTRHBJSNFU-UYDXDDAUSA-N
XLogP5.92
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-6-phenylhexanamide with MolForge

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Related Compounds

[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[pentyl(6-phenylhexanoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57080548
N-[(4R,4aR,7S,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]-11-phenyl-N-(3-phenylpropyl)undecanamide
CID 57079331
2-[[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropan-1-ol
CID 57122132
[(4R,4aR,7S,7aR,12bS)-7-[butyl(8-phenyloctanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57077752
[(4R,4aR,7R,7aR,12bS)-7-[butyl(8-phenyloctanoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57298636
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-pentyl-11-phenylundecanamide
CID 18393789
[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(3-phenylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57235848
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
N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-8-phenyl-N-(3-phenylpropyl)octanamide
CID 18393703
N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-phenyl-N-(4-phenylbutyl)hexanamide
CID 18393707
[(4R,4aR,7S,7aR,12bS)-7-[butyl(6-phenylhexanoyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393608
[(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(propan-2-yl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57306853

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-6-phenylhexanamide?
The IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-6-phenylhexanamide (CID 56990106) is N-[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-6-phenylhexanamide.
What is the SMILES notation for N-[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-6-phenylhexanamide?
The canonical SMILES for N-[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-6-phenylhexanamide is CCCCN(C(=O)CCCCCc1ccccc1)[C@H]1CC[C@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2O)[C@H]1O5.
What is the InChIKey of N-[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-6-phenylhexanamide?
The InChIKey is NLGOPTRHBJSNFU-UYDXDDAUSA-N. The full InChI is InChI=1S/C37H50N2O4/c1-3-4-20-39(33(41)14-10-6-9-13-25-11-7-5-8-12-25)29-17-16-28-30-22-26-15-18-32(42-2)35-34(26)37(28,36(29)43-35)19-21-38(30)24-27-23-31(27)40/h5,7-8,11-12,15,18,27-31,36,40H,3-4,6,9-10,13-14,16-17,19-24H2,1-2H3/t27?,28-,29-,30+,31?,36-,37-/m0/s1.
What are the key properties of N-[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-6-phenylhexanamide?
N-[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-6-phenylhexanamide has a molecular weight of 586.82 g/mol, XLogP of 5.92, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-6-phenylhexanamide is sourced from PubChem (CID 56990106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).