(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-nitroso-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

C20H24N2O4 — CID 123274048

IUPAC(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-nitroso-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESO=NC1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C20H24N2O4/c23-14-4-3-12-9-15-20(24)6-5-13(21-25)18-19(20,16(12)17(14)26-18)7-8-22(15)10-11-1-2-11/h3-4,11,13,15,18,23-24H,1-2,5-10H2/t13?,15-,18+,19+,20-/m1/s1
InChIKeyKKHSBTUZGJVKKF-SBWLLKSISA-N
MW356.42 g/mol
LogP2.09
Rot. Bonds3

About (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-nitroso-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-nitroso-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (PubChem CID 123274048) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-nitroso-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

Molecular Properties

Compound Name(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-nitroso-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
PubChem CID123274048
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-nitroso-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
SMILESO=NC1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C20H24N2O4/c23-14-4-3-12-9-15-20(24)6-5-13(21-25)18-19(20,16(12)17(14)26-18)7-8-22(15)10-11-1-2-11/h3-4,11,13,15,18,23-24H,1-2,5-10H2/t13?,15-,18+,19+,20-/m1/s1
InChIKeyKKHSBTUZGJVKKF-SBWLLKSISA-N
XLogP2.09
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-nitroso-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol with MolForge

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Related Compounds

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,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,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
(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,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
(4S,4aR,7R,7aS,12bR)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 133126394
(4aS,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 171035712
(4R,4aS,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 23581814
1-[(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]pyrrole-2,5-dione;methane
CID 159724458
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-nitroso-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The IUPAC name of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-nitroso-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (CID 123274048) is (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-nitroso-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.
What is the SMILES notation for (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-nitroso-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The canonical SMILES for (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-nitroso-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is O=NC1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-nitroso-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
The InChIKey is KKHSBTUZGJVKKF-SBWLLKSISA-N. The full InChI is InChI=1S/C20H24N2O4/c23-14-4-3-12-9-15-20(24)6-5-13(21-25)18-19(20,16(12)17(14)26-18)7-8-22(15)10-11-1-2-11/h3-4,11,13,15,18,23-24H,1-2,5-10H2/t13?,15-,18+,19+,20-/m1/s1.
What are the key properties of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-nitroso-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-nitroso-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol has a molecular weight of 356.42 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-nitroso-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is sourced from PubChem (CID 123274048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).