N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2,2-dimethylpropanamide

C26H35N3O4 — CID 87937303

IUPACN-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N[C@@H]1CC[C@H]2[C@H]3Cc4c(O)cc(NC=O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C26H35N3O4/c1-25(2,3)24(32)28-17-7-6-16-19-10-15-20(31)11-18(27-13-30)22-21(15)26(16,23(17)33-22)8-9-29(19)12-14-4-5-14/h11,13-14,16-17,19,23,31H,4-10,12H2,1-3H3,(H,27,30)(H,28,32)/t16-,17+,19+,23-,26-/m0/s1
InChIKeyTUUVEFSBCSUNNG-QWYAZEONSA-N
MW453.58 g/mol
LogP2.94
Rot. Bonds5

About N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2,2-dimethylpropanamide

N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2,2-dimethylpropanamide (PubChem CID 87937303) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2,2-dimethylpropanamide
PubChem CID87937303
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC NameN-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N[C@@H]1CC[C@H]2[C@H]3Cc4c(O)cc(NC=O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C26H35N3O4/c1-25(2,3)24(32)28-17-7-6-16-19-10-15-20(31)11-18(27-13-30)22-21(15)26(16,23(17)33-22)8-9-29(19)12-14-4-5-14/h11,13-14,16-17,19,23,31H,4-10,12H2,1-3H3,(H,27,30)(H,28,32)/t16-,17+,19+,23-,26-/m0/s1
InChIKeyTUUVEFSBCSUNNG-QWYAZEONSA-N
XLogP2.94
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2,2-dimethylpropanamide with MolForge

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Related Compounds

N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]furan-2-carboxamide
CID 87937246
(4R,4aR,7R,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-N,11-dihydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 87867428
3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid
CID 69122528
(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 70357652
4-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride
CID 69122966
(2S)-2-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylpentanoic acid
CID 69122262
(2S)-2-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioic acid;dihydrochloride
CID 69122409
(4R,4aR,7S,7aR,12bS)-7-[[tert-butyl(dimethyl)silyl]-[tert-butyl(dimethyl)silyl]oxyamino]-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-ol
CID 18666789
[(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(ethyl)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 18393616
[(4R,4aR,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(ethyl)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 18393666
[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70217859
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]-5-cyclohexyl-N-(2-methylpropyl)pentanamide
CID 18393726

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2,2-dimethylpropanamide (CID 87937303) is N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N[C@@H]1CC[C@H]2[C@H]3Cc4c(O)cc(NC=O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2,2-dimethylpropanamide?
The InChIKey is TUUVEFSBCSUNNG-QWYAZEONSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-25(2,3)24(32)28-17-7-6-16-19-10-15-20(31)11-18(27-13-30)22-21(15)26(16,23(17)33-22)8-9-29(19)12-14-4-5-14/h11,13-14,16-17,19,23,31H,4-10,12H2,1-3H3,(H,27,30)(H,28,32)/t16-,17+,19+,23-,26-/m0/s1.
What are the key properties of N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2,2-dimethylpropanamide?
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2,2-dimethylpropanamide has a molecular weight of 453.58 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-formamido-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 87937303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).