(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

C21H27N3O4 — CID 87867428

IUPAC(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
SMILESN[C@@H]1CC[C@H]2[C@H]3Cc4c(O)cc(C(=O)NO)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C21H27N3O4/c22-14-4-3-13-15-7-11-16(25)8-12(20(26)23-27)18-17(11)21(13,19(14)28-18)5-6-24(15)9-10-1-2-10/h8,10,13-15,19,25,27H,1-7,9,22H2,(H,23,26)/t13-,14+,15+,19-,21-/m0/s1
InChIKeyCSPXRJYKYXRCDR-JBQRPBNBSA-N
MW385.46 g/mol
LogP1.29
Rot. Bonds3

About (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

(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 (PubChem CID 87867428) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87867428
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(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
SMILESN[C@@H]1CC[C@H]2[C@H]3Cc4c(O)cc(C(=O)NO)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C21H27N3O4/c22-14-4-3-13-15-7-11-16(25)8-12(20(26)23-27)18-17(11)21(13,19(14)28-18)5-6-24(15)9-10-1-2-10/h8,10,13-15,19,25,27H,1-7,9,22H2,(H,23,26)/t13-,14+,15+,19-,21-/m0/s1
InChIKeyCSPXRJYKYXRCDR-JBQRPBNBSA-N
XLogP1.29
TPSA108.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
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
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
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
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
(E)-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]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide
CID 20639231
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-methyl-3-phenylprop-2-ynamide
CID 22884517
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-methyl-6-oxo-6-phenylhexanamide
CID 18393786
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]-N-methyl-8-phenyloctanamide
CID 18393738
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H]1CC[C@H]2[C@H]3Cc4c(O)cc(C(=O)NO)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of (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?
The InChIKey is CSPXRJYKYXRCDR-JBQRPBNBSA-N. The full InChI is InChI=1S/C21H27N3O4/c22-14-4-3-13-15-7-11-16(25)8-12(20(26)23-27)18-17(11)21(13,19(14)28-18)5-6-24(15)9-10-1-2-10/h8,10,13-15,19,25,27H,1-7,9,22H2,(H,23,26)/t13-,14+,15+,19-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 385.46 g/mol, XLogP of 1.29, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87867428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).