5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline

C27H31N3O2 — CID 59371570

IUPAC5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(COCc2cccc3c2CCN(c2cncc(OC[C@@H]4CCCN4)c2)C3)cc1
InChIInChI=1S/C27H31N3O2/c1-2-6-21(7-3-1)18-31-19-23-9-4-8-22-17-30(13-11-27(22)23)25-14-26(16-28-15-25)32-20-24-10-5-12-29-24/h1-4,6-9,14-16,24,29H,5,10-13,17-20H2/t24-/m0/s1
InChIKeyFXMMEERKWJVHRT-DEOSSOPVSA-N
MW429.56 g/mol
LogP4.49
Rot. Bonds8

About 5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline

5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 59371570) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline
PubChem CID59371570
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(COCc2cccc3c2CCN(c2cncc(OC[C@@H]4CCCN4)c2)C3)cc1
InChIInChI=1S/C27H31N3O2/c1-2-6-21(7-3-1)18-31-19-23-9-4-8-22-17-30(13-11-27(22)23)25-14-26(16-28-15-25)32-20-24-10-5-12-29-24/h1-4,6-9,14-16,24,29H,5,10-13,17-20H2/t24-/m0/s1
InChIKeyFXMMEERKWJVHRT-DEOSSOPVSA-N
XLogP4.49
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline (CID 59371570) is 5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline is c1ccc(COCc2cccc3c2CCN(c2cncc(OC[C@@H]4CCCN4)c2)C3)cc1.
What is the InChIKey of 5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is FXMMEERKWJVHRT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-2-6-21(7-3-1)18-31-19-23-9-4-8-22-17-30(13-11-27(22)23)25-14-26(16-28-15-25)32-20-24-10-5-12-29-24/h1-4,6-9,14-16,24,29H,5,10-13,17-20H2/t24-/m0/s1.
What are the key properties of 5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline?
5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 429.56 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 59371570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).