(3aR,4R,5R,6aS)-2-[2-(5-butoxy-6-chloro-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol

C24H31ClN2O5 — CID 171735677

IUPAC(3aR,4R,5R,6aS)-2-[2-(5-butoxy-6-chloro-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol
SMILESCCCCOc1ccc(C(O)CN2C[C@@H]3C[C@@H](Oc4ccccc4)[C@@H](O)[C@]3(O)C2)nc1Cl
InChIInChI=1S/C24H31ClN2O5/c1-2-3-11-31-20-10-9-18(26-23(20)25)19(28)14-27-13-16-12-21(22(29)24(16,30)15-27)32-17-7-5-4-6-8-17/h4-10,16,19,21-22,28-30H,2-3,11-15H2,1H3/t16-,19?,21+,22+,24-/m0/s1
InChIKeyWFQUZVZPWPWGTI-OFNCOKSDSA-N
MW462.97 g/mol
LogP2.82
Rot. Bonds9

About (3aR,4R,5R,6aS)-2-[2-(5-butoxy-6-chloro-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol

(3aR,4R,5R,6aS)-2-[2-(5-butoxy-6-chloro-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol (PubChem CID 171735677) has the molecular formula C24H31ClN2O5 and a molecular weight of 462.97 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-2-[2-(5-butoxy-6-chloro-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-2-[2-(5-butoxy-6-chloro-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol
PubChem CID171735677
Molecular FormulaC24H31ClN2O5
Molecular Weight462.97 g/mol
Exact Mass462.19
IUPAC Name(3aR,4R,5R,6aS)-2-[2-(5-butoxy-6-chloro-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol
SMILESCCCCOc1ccc(C(O)CN2C[C@@H]3C[C@@H](Oc4ccccc4)[C@@H](O)[C@]3(O)C2)nc1Cl
InChIInChI=1S/C24H31ClN2O5/c1-2-3-11-31-20-10-9-18(26-23(20)25)19(28)14-27-13-16-12-21(22(29)24(16,30)15-27)32-17-7-5-4-6-8-17/h4-10,16,19,21-22,28-30H,2-3,11-15H2,1H3/t16-,19?,21+,22+,24-/m0/s1
InChIKeyWFQUZVZPWPWGTI-OFNCOKSDSA-N
XLogP2.82
TPSA95.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.97
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-2-[2-(5-butoxy-6-chloro-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol?
The IUPAC name of (3aR,4R,5R,6aS)-2-[2-(5-butoxy-6-chloro-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol (CID 171735677) is (3aR,4R,5R,6aS)-2-[2-(5-butoxy-6-chloro-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol.
What is the SMILES notation for (3aR,4R,5R,6aS)-2-[2-(5-butoxy-6-chloro-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol?
The canonical SMILES for (3aR,4R,5R,6aS)-2-[2-(5-butoxy-6-chloro-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol is CCCCOc1ccc(C(O)CN2C[C@@H]3C[C@@H](Oc4ccccc4)[C@@H](O)[C@]3(O)C2)nc1Cl.
What is the InChIKey of (3aR,4R,5R,6aS)-2-[2-(5-butoxy-6-chloro-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol?
The InChIKey is WFQUZVZPWPWGTI-OFNCOKSDSA-N. The full InChI is InChI=1S/C24H31ClN2O5/c1-2-3-11-31-20-10-9-18(26-23(20)25)19(28)14-27-13-16-12-21(22(29)24(16,30)15-27)32-17-7-5-4-6-8-17/h4-10,16,19,21-22,28-30H,2-3,11-15H2,1H3/t16-,19?,21+,22+,24-/m0/s1.
What are the key properties of (3aR,4R,5R,6aS)-2-[2-(5-butoxy-6-chloro-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol?
(3aR,4R,5R,6aS)-2-[2-(5-butoxy-6-chloro-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol has a molecular weight of 462.97 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-2-[2-(5-butoxy-6-chloro-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol is sourced from PubChem (CID 171735677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).