(2S)-1-(1,3-benzodioxol-5-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine

C23H22N4O3 — CID 16732418

IUPAC(2S)-1-(1,3-benzodioxol-5-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4ccc5c(c4)OCO5)c3)cc12
InChIInChI=1S/C23H22N4O3/c1-14-20-9-16(3-4-21(20)27-26-14)17-8-19(11-25-10-17)28-12-18(24)6-15-2-5-22-23(7-15)30-13-29-22/h2-5,7-11,18H,6,12-13,24H2,1H3,(H,26,27)/t18-/m0/s1
InChIKeyIKYGJTHTAXCLMT-SFHVURJKSA-N
MW402.45 g/mol
LogP3.61
Rot. Bonds6

About (2S)-1-(1,3-benzodioxol-5-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine

(2S)-1-(1,3-benzodioxol-5-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 16732418) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is (2S)-1-(1,3-benzodioxol-5-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1,3-benzodioxol-5-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID16732418
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name(2S)-1-(1,3-benzodioxol-5-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4ccc5c(c4)OCO5)c3)cc12
InChIInChI=1S/C23H22N4O3/c1-14-20-9-16(3-4-21(20)27-26-14)17-8-19(11-25-10-17)28-12-18(24)6-15-2-5-22-23(7-15)30-13-29-22/h2-5,7-11,18H,6,12-13,24H2,1H3,(H,26,27)/t18-/m0/s1
InChIKeyIKYGJTHTAXCLMT-SFHVURJKSA-N
XLogP3.61
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(1,3-benzodioxol-5-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzodioxol-5-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(1,3-benzodioxol-5-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (CID 16732418) is (2S)-1-(1,3-benzodioxol-5-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(1,3-benzodioxol-5-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(1,3-benzodioxol-5-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4ccc5c(c4)OCO5)c3)cc12.
What is the InChIKey of (2S)-1-(1,3-benzodioxol-5-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is IKYGJTHTAXCLMT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-14-20-9-16(3-4-21(20)27-26-14)17-8-19(11-25-10-17)28-12-18(24)6-15-2-5-22-23(7-15)30-13-29-22/h2-5,7-11,18H,6,12-13,24H2,1H3,(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-1-(1,3-benzodioxol-5-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(1,3-benzodioxol-5-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 402.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzodioxol-5-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 16732418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).