(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]propan-2-amine

C29H35N5O2 — CID 16731664

IUPAC(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCN(C)CC5)c4)c3)cc12
InChIInChI=1S/C29H35N5O2/c1-20-28-15-23(6-7-29(28)33-32-20)24-14-27(17-31-16-24)36-19-25(30)12-22-4-3-5-26(13-22)35-18-21-8-10-34(2)11-9-21/h3-7,13-17,21,25H,8-12,18-19,30H2,1-2H3,(H,32,33)/t25-/m0/s1
InChIKeyGUGQDBIMBFTIQW-VWLOTQADSA-N
MW485.63 g/mol
LogP4.60
Rot. Bonds9

About (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]propan-2-amine

(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]propan-2-amine (PubChem CID 16731664) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]propan-2-amine
PubChem CID16731664
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Name(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCN(C)CC5)c4)c3)cc12
InChIInChI=1S/C29H35N5O2/c1-20-28-15-23(6-7-29(28)33-32-20)24-14-27(17-31-16-24)36-19-25(30)12-22-4-3-5-26(13-22)35-18-21-8-10-34(2)11-9-21/h3-7,13-17,21,25H,8-12,18-19,30H2,1-2H3,(H,32,33)/t25-/m0/s1
InChIKeyGUGQDBIMBFTIQW-VWLOTQADSA-N
XLogP4.60
TPSA89.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]propan-2-amine?
The IUPAC name of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]propan-2-amine (CID 16731664) is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]propan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]propan-2-amine?
The canonical SMILES for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]propan-2-amine is Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCN(C)CC5)c4)c3)cc12.
What is the InChIKey of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]propan-2-amine?
The InChIKey is GUGQDBIMBFTIQW-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-20-28-15-23(6-7-29(28)33-32-20)24-14-27(17-31-16-24)36-19-25(30)12-22-4-3-5-26(13-22)35-18-21-8-10-34(2)11-9-21/h3-7,13-17,21,25H,8-12,18-19,30H2,1-2H3,(H,32,33)/t25-/m0/s1.
What are the key properties of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]propan-2-amine?
(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]propan-2-amine has a molecular weight of 485.63 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]propan-2-amine is sourced from PubChem (CID 16731664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).