(5S)-5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C27H37N3O2 — CID 59371335

IUPAC(5S)-5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESc1ccc(COC[C@H]2CCCC3CN(c4cncc(OC[C@@H]5CCCN5)c4)CCC32)cc1
InChIInChI=1S/C27H37N3O2/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/h1-3,6-7,14-16,22-24,27,29H,4-5,8-13,17-20H2/t22?,23-,24+,27?/m1/s1
InChIKeyDCMSDVVLKSYZGC-ZOVQAKDCSA-N
MW435.61 g/mol
LogP4.67
Rot. Bonds8

About (5S)-5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

(5S)-5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 59371335) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is (5S)-5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name(5S)-5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID59371335
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name(5S)-5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESc1ccc(COC[C@H]2CCCC3CN(c4cncc(OC[C@@H]5CCCN5)c4)CCC32)cc1
InChIInChI=1S/C27H37N3O2/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/h1-3,6-7,14-16,22-24,27,29H,4-5,8-13,17-20H2/t22?,23-,24+,27?/m1/s1
InChIKeyDCMSDVVLKSYZGC-ZOVQAKDCSA-N
XLogP4.67
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S)-5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline with MolForge

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Related Compounds

3-[3-(3-phenylmethoxypropyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;hydrochloride
CID 68612270
benzene;3-pyrrolidin-1-yl-5-(pyrrolidin-2-ylmethoxy)pyridine
CID 143977024
(5S)-3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane
CID 143976866
5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline
CID 59371570
3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 59371754
3-[2-(4-phenylmethoxybutyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 68612964
3-[(3R)-1-[5-[[(2R)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol
CID 68612034
3-[1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol
CID 70881858
tert-butyl (2S)-2-[[5-[(3S)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[(3S)-1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]pyrrolidin-3-yl]propan-1-ol
CID 157324845
4-[2-[1-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]piperidin-4-yl]ethoxy]phenol
CID 59371523
3-[4-(1H-inden-2-ylmethyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 159732706
3-[4-(2-cyclohexyloxyethyl)piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 68611410

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of (5S)-5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 59371335) is (5S)-5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for (5S)-5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for (5S)-5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is c1ccc(COC[C@H]2CCCC3CN(c4cncc(OC[C@@H]5CCCN5)c4)CCC32)cc1.
What is the InChIKey of (5S)-5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is DCMSDVVLKSYZGC-ZOVQAKDCSA-N. The full InChI is InChI=1S/C27H37N3O2/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/h1-3,6-7,14-16,22-24,27,29H,4-5,8-13,17-20H2/t22?,23-,24+,27?/m1/s1.
What are the key properties of (5S)-5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
(5S)-5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 435.61 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(phenylmethoxymethyl)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 59371335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).