(1S,3aS,5S,7aR)-1-(2-aminoethoxyiminomethyl)-7a-methyl-5-pyridin-3-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol

C18H27N3O2 — CID 173250542

IUPAC(1S,3aS,5S,7aR)-1-(2-aminoethoxyiminomethyl)-7a-methyl-5-pyridin-3-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
SMILESC[C@]12CC[C@H](c3cccnc3)C[C@@]1(O)CC[C@@H]2C=NOCCN
InChIInChI=1S/C18H27N3O2/c1-17-6-4-14(15-3-2-9-20-12-15)11-18(17,22)7-5-16(17)13-21-23-10-8-19/h2-3,9,12-14,16,22H,4-8,10-11,19H2,1H3/t14-,16+,17+,18-/m0/s1
InChIKeySWCRSUNIUJUGHI-HPBDAGMYSA-N
MW317.43 g/mol
LogP2.46
Rot. Bonds5

About (1S,3aS,5S,7aR)-1-(2-aminoethoxyiminomethyl)-7a-methyl-5-pyridin-3-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol

(1S,3aS,5S,7aR)-1-(2-aminoethoxyiminomethyl)-7a-methyl-5-pyridin-3-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol (PubChem CID 173250542) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (1S,3aS,5S,7aR)-1-(2-aminoethoxyiminomethyl)-7a-methyl-5-pyridin-3-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol.

Molecular Properties

Compound Name(1S,3aS,5S,7aR)-1-(2-aminoethoxyiminomethyl)-7a-methyl-5-pyridin-3-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
PubChem CID173250542
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(1S,3aS,5S,7aR)-1-(2-aminoethoxyiminomethyl)-7a-methyl-5-pyridin-3-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
SMILESC[C@]12CC[C@H](c3cccnc3)C[C@@]1(O)CC[C@@H]2C=NOCCN
InChIInChI=1S/C18H27N3O2/c1-17-6-4-14(15-3-2-9-20-12-15)11-18(17,22)7-5-16(17)13-21-23-10-8-19/h2-3,9,12-14,16,22H,4-8,10-11,19H2,1H3/t14-,16+,17+,18-/m0/s1
InChIKeySWCRSUNIUJUGHI-HPBDAGMYSA-N
XLogP2.46
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
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-(2-aminoethoxyiminomethyl)-7a-methyl-5-pyridin-3-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
The IUPAC name of (1S,3aS,5S,7aR)-1-(2-aminoethoxyiminomethyl)-7a-methyl-5-pyridin-3-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol (CID 173250542) is (1S,3aS,5S,7aR)-1-(2-aminoethoxyiminomethyl)-7a-methyl-5-pyridin-3-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol.
What is the SMILES notation for (1S,3aS,5S,7aR)-1-(2-aminoethoxyiminomethyl)-7a-methyl-5-pyridin-3-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
The canonical SMILES for (1S,3aS,5S,7aR)-1-(2-aminoethoxyiminomethyl)-7a-methyl-5-pyridin-3-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol is C[C@]12CC[C@H](c3cccnc3)C[C@@]1(O)CC[C@@H]2C=NOCCN.
What is the InChIKey of (1S,3aS,5S,7aR)-1-(2-aminoethoxyiminomethyl)-7a-methyl-5-pyridin-3-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
The InChIKey is SWCRSUNIUJUGHI-HPBDAGMYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-17-6-4-14(15-3-2-9-20-12-15)11-18(17,22)7-5-16(17)13-21-23-10-8-19/h2-3,9,12-14,16,22H,4-8,10-11,19H2,1H3/t14-,16+,17+,18-/m0/s1.
What are the key properties of (1S,3aS,5S,7aR)-1-(2-aminoethoxyiminomethyl)-7a-methyl-5-pyridin-3-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
(1S,3aS,5S,7aR)-1-(2-aminoethoxyiminomethyl)-7a-methyl-5-pyridin-3-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol has a molecular weight of 317.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5S,7aR)-1-(2-aminoethoxyiminomethyl)-7a-methyl-5-pyridin-3-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol is sourced from PubChem (CID 173250542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).