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]-1-(2-methylphenyl)methanesulfonamide;hydrochloride

C28H35ClN2O5S — CID 69347871

IUPACN-[(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]-1-(2-methylphenyl)methanesulfonamide;hydrochloride
SMILESCc1ccccc1CS(=O)(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIInChI=1S/C28H34N2O5S.ClH/c1-17-4-2-3-5-20(17)16-36(33,34)29-21-10-11-28(32)23-14-19-8-9-22(31)25-24(19)27(28,26(21)35-25)12-13-30(23)15-18-6-7-18;/h2-5,8-9,18,21,23,26,29,31-32H,6-7,10-16H2,1H3;1H/t21-,23+,26-,27-,28+;/m0./s1
InChIKeyLDWXQAIYAHTROQ-XLOOZMJBSA-N
MW547.12 g/mol
LogP3.17
Rot. Bonds6

About 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]-1-(2-methylphenyl)methanesulfonamide;hydrochloride

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]-1-(2-methylphenyl)methanesulfonamide;hydrochloride (PubChem CID 69347871) has the molecular formula C28H35ClN2O5S and a molecular weight of 547.12 g/mol. Its IUPAC name is 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]-1-(2-methylphenyl)methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(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]-1-(2-methylphenyl)methanesulfonamide;hydrochloride
PubChem CID69347871
Molecular FormulaC28H35ClN2O5S
Molecular Weight547.12 g/mol
Exact Mass546.20
IUPAC NameN-[(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]-1-(2-methylphenyl)methanesulfonamide;hydrochloride
SMILESCc1ccccc1CS(=O)(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIInChI=1S/C28H34N2O5S.ClH/c1-17-4-2-3-5-20(17)16-36(33,34)29-21-10-11-28(32)23-14-19-8-9-22(31)25-24(19)27(28,26(21)35-25)12-13-30(23)15-18-6-7-18;/h2-5,8-9,18,21,23,26,29,31-32H,6-7,10-16H2,1H3;1H/t21-,23+,26-,27-,28+;/m0./s1
InChIKeyLDWXQAIYAHTROQ-XLOOZMJBSA-N
XLogP3.17
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.12
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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]-1-(2-methylphenyl)methanesulfonamide;hydrochloride with MolForge

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Related Compounds

N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-(2-methylphenyl)methanesulfonamide
CID 70219727
(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 44609362
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-(hydroxyamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 57290754
(4aS,7R,7aR,12bS)-7-anilino-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 10047639
(E)-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-(2-methylphenyl)prop-2-enamide
CID 25257197
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2-methylpropyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 70219425
(4R,4aS,7R,7aR,12bS)-7-amino-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;dihydrochloride
CID 71515138
(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
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,2-diphenylethylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 54557067
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(2,2-diphenylethyl)phenyl]methylamino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 70267222

Frequently Asked Questions

What is the IUPAC name of 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]-1-(2-methylphenyl)methanesulfonamide;hydrochloride?
The IUPAC name of 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]-1-(2-methylphenyl)methanesulfonamide;hydrochloride (CID 69347871) is 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]-1-(2-methylphenyl)methanesulfonamide;hydrochloride.
What is the SMILES notation for 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]-1-(2-methylphenyl)methanesulfonamide;hydrochloride?
The canonical SMILES for 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]-1-(2-methylphenyl)methanesulfonamide;hydrochloride is Cc1ccccc1CS(=O)(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl.
What is the InChIKey of 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]-1-(2-methylphenyl)methanesulfonamide;hydrochloride?
The InChIKey is LDWXQAIYAHTROQ-XLOOZMJBSA-N. The full InChI is InChI=1S/C28H34N2O5S.ClH/c1-17-4-2-3-5-20(17)16-36(33,34)29-21-10-11-28(32)23-14-19-8-9-22(31)25-24(19)27(28,26(21)35-25)12-13-30(23)15-18-6-7-18;/h2-5,8-9,18,21,23,26,29,31-32H,6-7,10-16H2,1H3;1H/t21-,23+,26-,27-,28+;/m0./s1.
What are the key properties of 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]-1-(2-methylphenyl)methanesulfonamide;hydrochloride?
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]-1-(2-methylphenyl)methanesulfonamide;hydrochloride has a molecular weight of 547.12 g/mol, XLogP of 3.17, 6 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-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-(2-methylphenyl)methanesulfonamide;hydrochloride is sourced from PubChem (CID 69347871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).