(3R,3aS,6S,6aR)-6-[(2-amino-3-methylquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol

C18H22N2O4 — CID 167592599

IUPAC(3R,3aS,6S,6aR)-6-[(2-amino-3-methylquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol
SMILESCc1cc2ccc(C[C@@H]3CC[C@@]4(O)[C@@H]3OC(O)[C@@H]4O)cc2nc1N
InChIInChI=1S/C18H22N2O4/c1-9-6-11-3-2-10(8-13(11)20-16(9)19)7-12-4-5-18(23)14(21)17(22)24-15(12)18/h2-3,6,8,12,14-15,17,21-23H,4-5,7H2,1H3,(H2,19,20)/t12-,14-,15+,17?,18-/m0/s1
InChIKeyIPWDINRCSDLCKA-USZDDDHQSA-N
MW330.38 g/mol
LogP0.89
Rot. Bonds2

About (3R,3aS,6S,6aR)-6-[(2-amino-3-methylquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol

(3R,3aS,6S,6aR)-6-[(2-amino-3-methylquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol (PubChem CID 167592599) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (3R,3aS,6S,6aR)-6-[(2-amino-3-methylquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol.

Molecular Properties

Compound Name(3R,3aS,6S,6aR)-6-[(2-amino-3-methylquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol
PubChem CID167592599
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(3R,3aS,6S,6aR)-6-[(2-amino-3-methylquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol
SMILESCc1cc2ccc(C[C@@H]3CC[C@@]4(O)[C@@H]3OC(O)[C@@H]4O)cc2nc1N
InChIInChI=1S/C18H22N2O4/c1-9-6-11-3-2-10(8-13(11)20-16(9)19)7-12-4-5-18(23)14(21)17(22)24-15(12)18/h2-3,6,8,12,14-15,17,21-23H,4-5,7H2,1H3,(H2,19,20)/t12-,14-,15+,17?,18-/m0/s1
InChIKeyIPWDINRCSDLCKA-USZDDDHQSA-N
XLogP0.89
TPSA108.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,3aS,6S,6aR)-6-[(2-amino-3-methylquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6S,6aR)-6-[(2-amino-3-methylquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol?
The IUPAC name of (3R,3aS,6S,6aR)-6-[(2-amino-3-methylquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol (CID 167592599) is (3R,3aS,6S,6aR)-6-[(2-amino-3-methylquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol.
What is the SMILES notation for (3R,3aS,6S,6aR)-6-[(2-amino-3-methylquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol?
The canonical SMILES for (3R,3aS,6S,6aR)-6-[(2-amino-3-methylquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol is Cc1cc2ccc(C[C@@H]3CC[C@@]4(O)[C@@H]3OC(O)[C@@H]4O)cc2nc1N.
What is the InChIKey of (3R,3aS,6S,6aR)-6-[(2-amino-3-methylquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol?
The InChIKey is IPWDINRCSDLCKA-USZDDDHQSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-9-6-11-3-2-10(8-13(11)20-16(9)19)7-12-4-5-18(23)14(21)17(22)24-15(12)18/h2-3,6,8,12,14-15,17,21-23H,4-5,7H2,1H3,(H2,19,20)/t12-,14-,15+,17?,18-/m0/s1.
What are the key properties of (3R,3aS,6S,6aR)-6-[(2-amino-3-methylquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol?
(3R,3aS,6S,6aR)-6-[(2-amino-3-methylquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol has a molecular weight of 330.38 g/mol, XLogP of 0.89, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6S,6aR)-6-[(2-amino-3-methylquinolin-7-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2,3,3a-triol is sourced from PubChem (CID 167592599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).