(2S)-2-amino-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-phenylpropan-1-one

C26H30N4O2 — CID 70914250

IUPAC(2S)-2-amino-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C26H30N4O2/c27-22(14-18-6-2-1-3-7-18)26(32)29-12-10-19(11-13-29)25(31)15-23-20-8-4-5-9-21(20)24-16-28-17-30(23)24/h1-9,16-17,19,22-23,25,31H,10-15,27H2/t22-,23?,25?/m0/s1
InChIKeyKVZKINKUBBROSQ-ICXLUZGWSA-N
MW430.55 g/mol
LogP3.01
Rot. Bonds6

About (2S)-2-amino-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-phenylpropan-1-one

(2S)-2-amino-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 70914250) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID70914250
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name(2S)-2-amino-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C26H30N4O2/c27-22(14-18-6-2-1-3-7-18)26(32)29-12-10-19(11-13-29)25(31)15-23-20-8-4-5-9-21(20)24-16-28-17-30(23)24/h1-9,16-17,19,22-23,25,31H,10-15,27H2/t22-,23?,25?/m0/s1
InChIKeyKVZKINKUBBROSQ-ICXLUZGWSA-N
XLogP3.01
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-phenylpropan-1-one (CID 70914250) is (2S)-2-amino-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-phenylpropan-1-one is N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is KVZKINKUBBROSQ-ICXLUZGWSA-N. The full InChI is InChI=1S/C26H30N4O2/c27-22(14-18-6-2-1-3-7-18)26(32)29-12-10-19(11-13-29)25(31)15-23-20-8-4-5-9-21(20)24-16-28-17-30(23)24/h1-9,16-17,19,22-23,25,31H,10-15,27H2/t22-,23?,25?/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-phenylpropan-1-one?
(2S)-2-amino-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 430.55 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 70914250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).