(2S,3R,4R,5S,6R)-2-[6-[[4-(azetidin-1-yl)phenyl]methyl]-7-chloro-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H30ClNO5 — CID 71078481

IUPAC(2S,3R,4R,5S,6R)-2-[6-[[4-(azetidin-1-yl)phenyl]methyl]-7-chloro-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3ccc(N4CCC4)cc3)c(Cl)c3c2CCC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H30ClNO5/c26-21-15(11-14-5-7-16(8-6-14)27-9-2-10-27)12-19(17-3-1-4-18(17)21)25-24(31)23(30)22(29)20(13-28)32-25/h5-8,12,20,22-25,28-31H,1-4,9-11,13H2/t20-,22-,23+,24-,25+/m1/s1
InChIKeyRDWVONQAUVYENN-HFBCXCLPSA-N
MW459.97 g/mol
LogP2.14
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[6-[[4-(azetidin-1-yl)phenyl]methyl]-7-chloro-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[6-[[4-(azetidin-1-yl)phenyl]methyl]-7-chloro-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71078481) has the molecular formula C25H30ClNO5 and a molecular weight of 459.97 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[6-[[4-(azetidin-1-yl)phenyl]methyl]-7-chloro-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[6-[[4-(azetidin-1-yl)phenyl]methyl]-7-chloro-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71078481
Molecular FormulaC25H30ClNO5
Molecular Weight459.97 g/mol
Exact Mass459.18
IUPAC Name(2S,3R,4R,5S,6R)-2-[6-[[4-(azetidin-1-yl)phenyl]methyl]-7-chloro-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3ccc(N4CCC4)cc3)c(Cl)c3c2CCC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H30ClNO5/c26-21-15(11-14-5-7-16(8-6-14)27-9-2-10-27)12-19(17-3-1-4-18(17)21)25-24(31)23(30)22(29)20(13-28)32-25/h5-8,12,20,22-25,28-31H,1-4,9-11,13H2/t20-,22-,23+,24-,25+/m1/s1
InChIKeyRDWVONQAUVYENN-HFBCXCLPSA-N
XLogP2.14
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[6-[[4-(azetidin-1-yl)phenyl]methyl]-7-chloro-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[6-[[4-(azetidin-1-yl)phenyl]methyl]-7-chloro-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71078481) is (2S,3R,4R,5S,6R)-2-[6-[[4-(azetidin-1-yl)phenyl]methyl]-7-chloro-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[6-[[4-(azetidin-1-yl)phenyl]methyl]-7-chloro-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[6-[[4-(azetidin-1-yl)phenyl]methyl]-7-chloro-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cc(Cc3ccc(N4CCC4)cc3)c(Cl)c3c2CCC3)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[6-[[4-(azetidin-1-yl)phenyl]methyl]-7-chloro-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RDWVONQAUVYENN-HFBCXCLPSA-N. The full InChI is InChI=1S/C25H30ClNO5/c26-21-15(11-14-5-7-16(8-6-14)27-9-2-10-27)12-19(17-3-1-4-18(17)21)25-24(31)23(30)22(29)20(13-28)32-25/h5-8,12,20,22-25,28-31H,1-4,9-11,13H2/t20-,22-,23+,24-,25+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[6-[[4-(azetidin-1-yl)phenyl]methyl]-7-chloro-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[6-[[4-(azetidin-1-yl)phenyl]methyl]-7-chloro-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 459.97 g/mol, XLogP of 2.14, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[6-[[4-(azetidin-1-yl)phenyl]methyl]-7-chloro-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71078481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).