4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-ethoxybenzonitrile;(3R)-1-[(1R,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine

C46H52BrN7O3 — CID 161247894

IUPAC4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-ethoxybenzonitrile;(3R)-1-[(1R,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
SMILESCCOc1cc(C#N)ccc1O[C@@H]1c2ccccc2C[C@H]1N1CCC[C@@H](N)C1.N[C@@H]1CCCN([C@@H]2Cc3ccccc3[C@H]2Oc2ccc(Br)cc2-c2ccn[nH]2)C1
InChIInChI=1S/C23H25BrN4O.C23H27N3O2/c24-16-7-8-22(19(13-16)20-9-10-26-27-20)29-23-18-6-2-1-4-15(18)12-21(23)28-11-3-5-17(25)14-28;1-2-27-22-12-16(14-24)9-10-21(22)28-23-19-8-4-3-6-17(19)13-20(23)26-11-5-7-18(25)15-26/h1-2,4,6-10,13,17,21,23H,3,5,11-12,14,25H2,(H,26,27);3-4,6,8-10,12,18,20,23H,2,5,7,11,13,15,25H2,1H3/t17-,21-,23-;18-,20-,23-/m11/s1
InChIKeyVAWKUHMGHBNIPW-OVPOETPMSA-N
MW830.87 g/mol
LogP7.73
Rot. Bonds9

About 4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-ethoxybenzonitrile;(3R)-1-[(1R,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine

4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-ethoxybenzonitrile;(3R)-1-[(1R,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine (PubChem CID 161247894) has the molecular formula C46H52BrN7O3 and a molecular weight of 830.87 g/mol. Its IUPAC name is 4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-ethoxybenzonitrile;(3R)-1-[(1R,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine.

Molecular Properties

Compound Name4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-ethoxybenzonitrile;(3R)-1-[(1R,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
PubChem CID161247894
Molecular FormulaC46H52BrN7O3
Molecular Weight830.87 g/mol
Exact Mass829.33
IUPAC Name4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-ethoxybenzonitrile;(3R)-1-[(1R,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
SMILESCCOc1cc(C#N)ccc1O[C@@H]1c2ccccc2C[C@H]1N1CCC[C@@H](N)C1.N[C@@H]1CCCN([C@@H]2Cc3ccccc3[C@H]2Oc2ccc(Br)cc2-c2ccn[nH]2)C1
InChIInChI=1S/C23H25BrN4O.C23H27N3O2/c24-16-7-8-22(19(13-16)20-9-10-26-27-20)29-23-18-6-2-1-4-15(18)12-21(23)28-11-3-5-17(25)14-28;1-2-27-22-12-16(14-24)9-10-21(22)28-23-19-8-4-3-6-17(19)13-20(23)26-11-5-7-18(25)15-26/h1-2,4,6-10,13,17,21,23H,3,5,11-12,14,25H2,(H,26,27);3-4,6,8-10,12,18,20,23H,2,5,7,11,13,15,25H2,1H3/t17-,21-,23-;18-,20-,23-/m11/s1
InChIKeyVAWKUHMGHBNIPW-OVPOETPMSA-N
XLogP7.73
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.87
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-ethoxybenzonitrile;(3R)-1-[(1R,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine with MolForge

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Related Compounds

(3R)-1-[(1S,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
CID 67396280
4-[[(1R,2S)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]benzonitrile
CID 167993650
(3R)-1-[(1S,2R)-1-(4-fluoro-2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
CID 67398110
4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-6-methylsulfonyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzonitrile
CID 67382748
4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-3,5-dimethylbenzonitrile
CID 58393944
4-[[(1R,2R)-2-[(3R)-3-aminopyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-nitrobenzonitrile;(3R)-1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-amine
CID 160962041
(3R)-1-[(1R,2R)-1-[3-methyl-2-[(Z)-prop-1-enyl]phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
CID 89091258
2-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-chlorobenzonitrile
CID 58394036
6-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-7-chloro-3,4-dihydro-1H-quinolin-2-one
CID 67395246
(3R)-1-[(1S,2S)-1-(5-fluoroquinolin-8-yl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
CID 58394228
3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile
CID 82888429
7-[bromo-(5-bromo-2-ethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66395777

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-ethoxybenzonitrile;(3R)-1-[(1R,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine?
The IUPAC name of 4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-ethoxybenzonitrile;(3R)-1-[(1R,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine (CID 161247894) is 4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-ethoxybenzonitrile;(3R)-1-[(1R,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine.
What is the SMILES notation for 4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-ethoxybenzonitrile;(3R)-1-[(1R,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine?
The canonical SMILES for 4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-ethoxybenzonitrile;(3R)-1-[(1R,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine is CCOc1cc(C#N)ccc1O[C@@H]1c2ccccc2C[C@H]1N1CCC[C@@H](N)C1.N[C@@H]1CCCN([C@@H]2Cc3ccccc3[C@H]2Oc2ccc(Br)cc2-c2ccn[nH]2)C1.
What is the InChIKey of 4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-ethoxybenzonitrile;(3R)-1-[(1R,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine?
The InChIKey is VAWKUHMGHBNIPW-OVPOETPMSA-N. The full InChI is InChI=1S/C23H25BrN4O.C23H27N3O2/c24-16-7-8-22(19(13-16)20-9-10-26-27-20)29-23-18-6-2-1-4-15(18)12-21(23)28-11-3-5-17(25)14-28;1-2-27-22-12-16(14-24)9-10-21(22)28-23-19-8-4-3-6-17(19)13-20(23)26-11-5-7-18(25)15-26/h1-2,4,6-10,13,17,21,23H,3,5,11-12,14,25H2,(H,26,27);3-4,6,8-10,12,18,20,23H,2,5,7,11,13,15,25H2,1H3/t17-,21-,23-;18-,20-,23-/m11/s1.
What are the key properties of 4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-ethoxybenzonitrile;(3R)-1-[(1R,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine?
4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-ethoxybenzonitrile;(3R)-1-[(1R,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine has a molecular weight of 830.87 g/mol, XLogP of 7.73, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-ethoxybenzonitrile;(3R)-1-[(1R,2R)-1-[4-bromo-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine is sourced from PubChem (CID 161247894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).