(1S,3aS,5S,7aR)-1-[(E)-2-(dimethylamino)ethoxyiminomethyl]-7a-methyl-5-pyridin-4-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol

C20H31N3O2 — CID 10991584

IUPAC(1S,3aS,5S,7aR)-1-[(E)-2-(dimethylamino)ethoxyiminomethyl]-7a-methyl-5-pyridin-4-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
SMILESCN(C)CCO/N=C/[C@H]1CC[C@]2(O)C[C@@H](c3ccncc3)CC[C@]12C
InChIInChI=1S/C20H31N3O2/c1-19-8-4-17(16-6-10-21-11-7-16)14-20(19,24)9-5-18(19)15-22-25-13-12-23(2)3/h6-7,10-11,15,17-18,24H,4-5,8-9,12-14H2,1-3H3/b22-15+/t17-,18+,19+,20-/m0/s1
InChIKeyZTFAAOXQJBQKAW-BHBZXUJYSA-N
MW345.49 g/mol
LogP3.06
Rot. Bonds6

About (1S,3aS,5S,7aR)-1-[(E)-2-(dimethylamino)ethoxyiminomethyl]-7a-methyl-5-pyridin-4-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol

(1S,3aS,5S,7aR)-1-[(E)-2-(dimethylamino)ethoxyiminomethyl]-7a-methyl-5-pyridin-4-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol (PubChem CID 10991584) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (1S,3aS,5S,7aR)-1-[(E)-2-(dimethylamino)ethoxyiminomethyl]-7a-methyl-5-pyridin-4-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol.

Molecular Properties

Compound Name(1S,3aS,5S,7aR)-1-[(E)-2-(dimethylamino)ethoxyiminomethyl]-7a-methyl-5-pyridin-4-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
PubChem CID10991584
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(1S,3aS,5S,7aR)-1-[(E)-2-(dimethylamino)ethoxyiminomethyl]-7a-methyl-5-pyridin-4-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
SMILESCN(C)CCO/N=C/[C@H]1CC[C@]2(O)C[C@@H](c3ccncc3)CC[C@]12C
InChIInChI=1S/C20H31N3O2/c1-19-8-4-17(16-6-10-21-11-7-16)14-20(19,24)9-5-18(19)15-22-25-13-12-23(2)3/h6-7,10-11,15,17-18,24H,4-5,8-9,12-14H2,1-3H3/b22-15+/t17-,18+,19+,20-/m0/s1
InChIKeyZTFAAOXQJBQKAW-BHBZXUJYSA-N
XLogP3.06
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5S,7aR)-1-[(E)-2-(dimethylamino)ethoxyiminomethyl]-7a-methyl-5-pyridin-4-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
The IUPAC name of (1S,3aS,5S,7aR)-1-[(E)-2-(dimethylamino)ethoxyiminomethyl]-7a-methyl-5-pyridin-4-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol (CID 10991584) is (1S,3aS,5S,7aR)-1-[(E)-2-(dimethylamino)ethoxyiminomethyl]-7a-methyl-5-pyridin-4-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol.
What is the SMILES notation for (1S,3aS,5S,7aR)-1-[(E)-2-(dimethylamino)ethoxyiminomethyl]-7a-methyl-5-pyridin-4-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
The canonical SMILES for (1S,3aS,5S,7aR)-1-[(E)-2-(dimethylamino)ethoxyiminomethyl]-7a-methyl-5-pyridin-4-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol is CN(C)CCO/N=C/[C@H]1CC[C@]2(O)C[C@@H](c3ccncc3)CC[C@]12C.
What is the InChIKey of (1S,3aS,5S,7aR)-1-[(E)-2-(dimethylamino)ethoxyiminomethyl]-7a-methyl-5-pyridin-4-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
The InChIKey is ZTFAAOXQJBQKAW-BHBZXUJYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-19-8-4-17(16-6-10-21-11-7-16)14-20(19,24)9-5-18(19)15-22-25-13-12-23(2)3/h6-7,10-11,15,17-18,24H,4-5,8-9,12-14H2,1-3H3/b22-15+/t17-,18+,19+,20-/m0/s1.
What are the key properties of (1S,3aS,5S,7aR)-1-[(E)-2-(dimethylamino)ethoxyiminomethyl]-7a-methyl-5-pyridin-4-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
(1S,3aS,5S,7aR)-1-[(E)-2-(dimethylamino)ethoxyiminomethyl]-7a-methyl-5-pyridin-4-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol has a molecular weight of 345.49 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5S,7aR)-1-[(E)-2-(dimethylamino)ethoxyiminomethyl]-7a-methyl-5-pyridin-4-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol is sourced from PubChem (CID 10991584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).