(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C24H38N2O2 — CID 21039170

IUPAC(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCN(C)CCCCCC1=C[C@H]2C[C@@H](O)[C@H]([C@H](O)c3ccc(N(C)C)cc3)[C@H]2C1
InChIInChI=1S/C24H38N2O2/c1-25(2)13-7-5-6-8-17-14-19-16-22(27)23(21(19)15-17)24(28)18-9-11-20(12-10-18)26(3)4/h9-12,14,19,21-24,27-28H,5-8,13,15-16H2,1-4H3/t19-,21-,22+,23+,24+/m0/s1
InChIKeyJANSKBVWACKZEO-ISBMVONUSA-N
MW386.58 g/mol
LogP3.85
Rot. Bonds9

About (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21039170) has the molecular formula C24H38N2O2 and a molecular weight of 386.58 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21039170
Molecular FormulaC24H38N2O2
Molecular Weight386.58 g/mol
Exact Mass386.29
IUPAC Name(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCN(C)CCCCCC1=C[C@H]2C[C@@H](O)[C@H]([C@H](O)c3ccc(N(C)C)cc3)[C@H]2C1
InChIInChI=1S/C24H38N2O2/c1-25(2)13-7-5-6-8-17-14-19-16-22(27)23(21(19)15-17)24(28)18-9-11-20(12-10-18)26(3)4/h9-12,14,19,21-24,27-28H,5-8,13,15-16H2,1-4H3/t19-,21-,22+,23+,24+/m0/s1
InChIKeyJANSKBVWACKZEO-ISBMVONUSA-N
XLogP3.85
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21039170) is (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CN(C)CCCCCC1=C[C@H]2C[C@@H](O)[C@H]([C@H](O)c3ccc(N(C)C)cc3)[C@H]2C1.
What is the InChIKey of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is JANSKBVWACKZEO-ISBMVONUSA-N. The full InChI is InChI=1S/C24H38N2O2/c1-25(2)13-7-5-6-8-17-14-19-16-22(27)23(21(19)15-17)24(28)18-9-11-20(12-10-18)26(3)4/h9-12,14,19,21-24,27-28H,5-8,13,15-16H2,1-4H3/t19-,21-,22+,23+,24+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 386.58 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21039170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).