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

C33H43N3O4 — CID 174550089

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-(aminomethyl)-6-phenylhexanamide
SMILESCc1cc(O)c2c3c1C[C@H]1N(C4CC4)CC[C@@]34[C@@H](O2)[C@@H](N(CN)C(=O)CCCCCc2ccccc2)CC[C@@]14O
InChIInChI=1S/C33H43N3O4/c1-21-18-26(37)30-29-24(21)19-27-33(39)15-14-25(31(40-30)32(29,33)16-17-35(27)23-12-13-23)36(20-34)28(38)11-7-3-6-10-22-8-4-2-5-9-22/h2,4-5,8-9,18,23,25,27,31,37,39H,3,6-7,10-17,19-20,34H2,1H3/t25-,27+,31-,32-,33+/m0/s1
InChIKeyDCEYXTZGVWVIGF-DVSRQCRASA-N
MW545.72 g/mol
LogP3.93
Rot. Bonds9

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-(aminomethyl)-6-phenylhexanamide

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 (PubChem CID 174550089) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 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-(aminomethyl)-6-phenylhexanamide.

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-(aminomethyl)-6-phenylhexanamide
PubChem CID174550089
Molecular FormulaC33H43N3O4
Molecular Weight545.72 g/mol
Exact Mass545.33
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-(aminomethyl)-6-phenylhexanamide
SMILESCc1cc(O)c2c3c1C[C@H]1N(C4CC4)CC[C@@]34[C@@H](O2)[C@@H](N(CN)C(=O)CCCCCc2ccccc2)CC[C@@]14O
InChIInChI=1S/C33H43N3O4/c1-21-18-26(37)30-29-24(21)19-27-33(39)15-14-25(31(40-30)32(29,33)16-17-35(27)23-12-13-23)36(20-34)28(38)11-7-3-6-10-22-8-4-2-5-9-22/h2,4-5,8-9,18,23,25,27,31,37,39H,3,6-7,10-17,19-20,34H2,1H3/t25-,27+,31-,32-,33+/m0/s1
InChIKeyDCEYXTZGVWVIGF-DVSRQCRASA-N
XLogP3.93
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.72
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(aminomethyl)-6-phenylhexanamide 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-methylhexanamide
CID 174550091
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
(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
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[4-phenylbutyl(6-phenylhexyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 70268100
(4R,4aS,7S,7aR,12bS)-7-[butyl(6-phenylhexyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 70264697
[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(6-phenylhexyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70266955
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
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
[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[4-phenylbutyl(6-phenylhexanoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393652
[(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)-7-[ethyl(8-phenyloctanoyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393455

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-(aminomethyl)-6-phenylhexanamide?
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-(aminomethyl)-6-phenylhexanamide (CID 174550089) 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-(aminomethyl)-6-phenylhexanamide.
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-(aminomethyl)-6-phenylhexanamide?
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-(aminomethyl)-6-phenylhexanamide is Cc1cc(O)c2c3c1C[C@H]1N(C4CC4)CC[C@@]34[C@@H](O2)[C@@H](N(CN)C(=O)CCCCCc2ccccc2)CC[C@@]14O.
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-(aminomethyl)-6-phenylhexanamide?
The InChIKey is DCEYXTZGVWVIGF-DVSRQCRASA-N. The full InChI is InChI=1S/C33H43N3O4/c1-21-18-26(37)30-29-24(21)19-27-33(39)15-14-25(31(40-30)32(29,33)16-17-35(27)23-12-13-23)36(20-34)28(38)11-7-3-6-10-22-8-4-2-5-9-22/h2,4-5,8-9,18,23,25,27,31,37,39H,3,6-7,10-17,19-20,34H2,1H3/t25-,27+,31-,32-,33+/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-(aminomethyl)-6-phenylhexanamide?
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 has a molecular weight of 545.72 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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-(aminomethyl)-6-phenylhexanamide is sourced from PubChem (CID 174550089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).