N-[(4R,4aS,7S,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylhexanamide

C27H38N2O4 — CID 174550091

IUPACN-[(4R,4aS,7S,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylhexanamide
SMILESCCCCCC(=O)N(C)[C@H]1CC[C@@]2(O)[C@H]3Cc4c(C)cc(O)c5c4[C@@]2(CCN3C2CC2)[C@H]1O5
InChIInChI=1S/C27H38N2O4/c1-4-5-6-7-22(31)28(3)19-10-11-27(32)21-15-18-16(2)14-20(30)24-23(18)26(27,25(19)33-24)12-13-29(21)17-8-9-17/h14,17,19,21,25,30,32H,4-13,15H2,1-3H3/t19-,21+,25-,26-,27+/m0/s1
InChIKeyUBTMBLDAHGZDMF-XKVUGNILSA-N
MW454.61 g/mol
LogP3.42
Rot. Bonds6

About N-[(4R,4aS,7S,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylhexanamide

N-[(4R,4aS,7S,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylhexanamide (PubChem CID 174550091) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is N-[(4R,4aS,7S,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylhexanamide.

Molecular Properties

Compound NameN-[(4R,4aS,7S,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylhexanamide
PubChem CID174550091
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC NameN-[(4R,4aS,7S,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylhexanamide
SMILESCCCCCC(=O)N(C)[C@H]1CC[C@@]2(O)[C@H]3Cc4c(C)cc(O)c5c4[C@@]2(CCN3C2CC2)[C@H]1O5
InChIInChI=1S/C27H38N2O4/c1-4-5-6-7-22(31)28(3)19-10-11-27(32)21-15-18-16(2)14-20(30)24-23(18)26(27,25(19)33-24)12-13-29(21)17-8-9-17/h14,17,19,21,25,30,32H,4-13,15H2,1-3H3/t19-,21+,25-,26-,27+/m0/s1
InChIKeyUBTMBLDAHGZDMF-XKVUGNILSA-N
XLogP3.42
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4R,4aS,7S,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylhexanamide with MolForge

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Related Compounds

N-[(4R,4aS,7S,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(aminomethyl)-6-phenylhexanamide
CID 174550089
N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylhexanamide
CID 90743941
(4R,4aS,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 174443129
N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-11-nitro-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)propanamide
CID 70222132
N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(4-methylphenyl)propanamide
CID 70221250
N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-2-yl)-N-methylpropanamide
CID 177375089
N-[(4S,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-oxo-3-phenylpropanamide
CID 59933963
N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 68971125
N-[(4S,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 59933923
N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 68969452
N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 54418088
N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(4-bromophenyl)-N-methylacetamide
CID 68973108

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,7S,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylhexanamide?
The IUPAC name of N-[(4R,4aS,7S,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylhexanamide (CID 174550091) is N-[(4R,4aS,7S,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylhexanamide.
What is the SMILES notation for N-[(4R,4aS,7S,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylhexanamide?
The canonical SMILES for N-[(4R,4aS,7S,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylhexanamide is CCCCCC(=O)N(C)[C@H]1CC[C@@]2(O)[C@H]3Cc4c(C)cc(O)c5c4[C@@]2(CCN3C2CC2)[C@H]1O5.
What is the InChIKey of N-[(4R,4aS,7S,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylhexanamide?
The InChIKey is UBTMBLDAHGZDMF-XKVUGNILSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-4-5-6-7-22(31)28(3)19-10-11-27(32)21-15-18-16(2)14-20(30)24-23(18)26(27,25(19)33-24)12-13-29(21)17-8-9-17/h14,17,19,21,25,30,32H,4-13,15H2,1-3H3/t19-,21+,25-,26-,27+/m0/s1.
What are the key properties of N-[(4R,4aS,7S,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylhexanamide?
N-[(4R,4aS,7S,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylhexanamide has a molecular weight of 454.61 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aS,7S,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylhexanamide is sourced from PubChem (CID 174550091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).