(1R)-2-(2-amino-3-methylidene-2,9-diazaspiro[5.5]undecan-9-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol

C20H29N3O3 — CID 144971277

IUPAC(1R)-2-(2-amino-3-methylidene-2,9-diazaspiro[5.5]undecan-9-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol
SMILESC=C1CCC2(CCN(C[C@@H](O)C3COc4ccccc4O3)CC2)CN1N
InChIInChI=1S/C20H29N3O3/c1-15-6-7-20(14-23(15)21)8-10-22(11-9-20)12-16(24)19-13-25-17-4-2-3-5-18(17)26-19/h2-5,16,19,24H,1,6-14,21H2/t16-,19?/m1/s1
InChIKeyQWKLMZLSUKKYKB-VTBWFHPJSA-N
MW359.47 g/mol
LogP1.75
Rot. Bonds3

About (1R)-2-(2-amino-3-methylidene-2,9-diazaspiro[5.5]undecan-9-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol

(1R)-2-(2-amino-3-methylidene-2,9-diazaspiro[5.5]undecan-9-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol (PubChem CID 144971277) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (1R)-2-(2-amino-3-methylidene-2,9-diazaspiro[5.5]undecan-9-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol.

Molecular Properties

Compound Name(1R)-2-(2-amino-3-methylidene-2,9-diazaspiro[5.5]undecan-9-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol
PubChem CID144971277
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(1R)-2-(2-amino-3-methylidene-2,9-diazaspiro[5.5]undecan-9-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol
SMILESC=C1CCC2(CCN(C[C@@H](O)C3COc4ccccc4O3)CC2)CN1N
InChIInChI=1S/C20H29N3O3/c1-15-6-7-20(14-23(15)21)8-10-22(11-9-20)12-16(24)19-13-25-17-4-2-3-5-18(17)26-19/h2-5,16,19,24H,1,6-14,21H2/t16-,19?/m1/s1
InChIKeyQWKLMZLSUKKYKB-VTBWFHPJSA-N
XLogP1.75
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-(2-amino-3-methylidene-2,9-diazaspiro[5.5]undecan-9-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol?
The IUPAC name of (1R)-2-(2-amino-3-methylidene-2,9-diazaspiro[5.5]undecan-9-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol (CID 144971277) is (1R)-2-(2-amino-3-methylidene-2,9-diazaspiro[5.5]undecan-9-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol.
What is the SMILES notation for (1R)-2-(2-amino-3-methylidene-2,9-diazaspiro[5.5]undecan-9-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol?
The canonical SMILES for (1R)-2-(2-amino-3-methylidene-2,9-diazaspiro[5.5]undecan-9-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol is C=C1CCC2(CCN(C[C@@H](O)C3COc4ccccc4O3)CC2)CN1N.
What is the InChIKey of (1R)-2-(2-amino-3-methylidene-2,9-diazaspiro[5.5]undecan-9-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol?
The InChIKey is QWKLMZLSUKKYKB-VTBWFHPJSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-15-6-7-20(14-23(15)21)8-10-22(11-9-20)12-16(24)19-13-25-17-4-2-3-5-18(17)26-19/h2-5,16,19,24H,1,6-14,21H2/t16-,19?/m1/s1.
What are the key properties of (1R)-2-(2-amino-3-methylidene-2,9-diazaspiro[5.5]undecan-9-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol?
(1R)-2-(2-amino-3-methylidene-2,9-diazaspiro[5.5]undecan-9-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol has a molecular weight of 359.47 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(2-amino-3-methylidene-2,9-diazaspiro[5.5]undecan-9-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol is sourced from PubChem (CID 144971277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).