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]-5-cyclohexyl-N-(2-methylpropyl)pentanamide

C35H52N2O4 — CID 90767991

IUPACN-[(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]-5-cyclohexyl-N-(2-methylpropyl)pentanamide
SMILESCC(C)CN(C(=O)CCCCC1CCCCC1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C35H52N2O4/c1-23(2)21-37(30(39)11-7-6-10-24-8-4-3-5-9-24)27-16-17-35(40)29-20-26-14-15-28(38)32-31(26)34(35,33(27)41-32)18-19-36(29)22-25-12-13-25/h14-15,23-25,27,29,33,38,40H,3-13,16-22H2,1-2H3/t27-,29-,33+,34+,35-/m1/s1
InChIKeyGWFUPKDZTHWWJA-KMLMFMHOSA-N
MW564.81 g/mol
LogP5.95
Rot. Bonds10

About 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]-5-cyclohexyl-N-(2-methylpropyl)pentanamide

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]-5-cyclohexyl-N-(2-methylpropyl)pentanamide (PubChem CID 90767991) has the molecular formula C35H52N2O4 and a molecular weight of 564.81 g/mol. Its IUPAC name is 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]-5-cyclohexyl-N-(2-methylpropyl)pentanamide.

Molecular Properties

Compound NameN-[(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]-5-cyclohexyl-N-(2-methylpropyl)pentanamide
PubChem CID90767991
Molecular FormulaC35H52N2O4
Molecular Weight564.81 g/mol
Exact Mass564.39
IUPAC NameN-[(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]-5-cyclohexyl-N-(2-methylpropyl)pentanamide
SMILESCC(C)CN(C(=O)CCCCC1CCCCC1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C35H52N2O4/c1-23(2)21-37(30(39)11-7-6-10-24-8-4-3-5-9-24)27-16-17-35(40)29-20-26-14-15-28(38)32-31(26)34(35,33(27)41-32)18-19-36(29)22-25-12-13-25/h14-15,23-25,27,29,33,38,40H,3-13,16-22H2,1-2H3/t27-,29-,33+,34+,35-/m1/s1
InChIKeyGWFUPKDZTHWWJA-KMLMFMHOSA-N
XLogP5.95
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.81
LogP ≤ 55.95
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,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]-5-cyclohexyl-N-(2-methylpropyl)pentanamide with MolForge

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Related Compounds

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]-N-(cyclohexylmethyl)-6-phenylhexanamide
CID 54081391
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-(2-methylpropyl)-3-phenylprop-2-enamide
CID 57143976
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
N-[(4R,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-(3-methylphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 54044052
N-[(4S,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-phenylpropanamide
CID 59934133
(4R,4aR,7aR,12bS)-7-[bis(2-chloroethyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 117072627
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,5-dimethylhex-2-enamide
CID 174550092
(E)-N-[(4S,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]-3-cyclohexyl-N-methylprop-2-enamide
CID 59933985
N-[(4S,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-methylbenzamide
CID 59933949
(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-(2-methylpropylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 15908861
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carboxylic acid
CID 11675121
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219

Frequently Asked Questions

What is the IUPAC name of 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]-5-cyclohexyl-N-(2-methylpropyl)pentanamide?
The IUPAC name of 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]-5-cyclohexyl-N-(2-methylpropyl)pentanamide (CID 90767991) is 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]-5-cyclohexyl-N-(2-methylpropyl)pentanamide.
What is the SMILES notation for 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]-5-cyclohexyl-N-(2-methylpropyl)pentanamide?
The canonical SMILES for 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]-5-cyclohexyl-N-(2-methylpropyl)pentanamide is CC(C)CN(C(=O)CCCCC1CCCCC1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of 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]-5-cyclohexyl-N-(2-methylpropyl)pentanamide?
The InChIKey is GWFUPKDZTHWWJA-KMLMFMHOSA-N. The full InChI is InChI=1S/C35H52N2O4/c1-23(2)21-37(30(39)11-7-6-10-24-8-4-3-5-9-24)27-16-17-35(40)29-20-26-14-15-28(38)32-31(26)34(35,33(27)41-32)18-19-36(29)22-25-12-13-25/h14-15,23-25,27,29,33,38,40H,3-13,16-22H2,1-2H3/t27-,29-,33+,34+,35-/m1/s1.
What are the key properties of 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]-5-cyclohexyl-N-(2-methylpropyl)pentanamide?
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]-5-cyclohexyl-N-(2-methylpropyl)pentanamide has a molecular weight of 564.81 g/mol, XLogP of 5.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-5-cyclohexyl-N-(2-methylpropyl)pentanamide is sourced from PubChem (CID 90767991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).