(2S)-1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol

C24H32N2O3 — CID 97274291

IUPAC(2S)-1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCOc1ccc(CN2CCc3ccccc3C2)cc1OC[C@@H](O)CN1CCCC1
InChIInChI=1S/C24H32N2O3/c1-28-23-9-8-19(15-26-13-10-20-6-2-3-7-21(20)16-26)14-24(23)29-18-22(27)17-25-11-4-5-12-25/h2-3,6-9,14,22,27H,4-5,10-13,15-18H2,1H3/t22-/m0/s1
InChIKeyWKYUTFKGCFDQNT-QFIPXVFZSA-N
MW396.53 g/mol
LogP3.09
Rot. Bonds8

About (2S)-1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol

(2S)-1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 97274291) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is (2S)-1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID97274291
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name(2S)-1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCOc1ccc(CN2CCc3ccccc3C2)cc1OC[C@@H](O)CN1CCCC1
InChIInChI=1S/C24H32N2O3/c1-28-23-9-8-19(15-26-13-10-20-6-2-3-7-21(20)16-26)14-24(23)29-18-22(27)17-25-11-4-5-12-25/h2-3,6-9,14,22,27H,4-5,10-13,15-18H2,1H3/t22-/m0/s1
InChIKeyWKYUTFKGCFDQNT-QFIPXVFZSA-N
XLogP3.09
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 72904528
1-(azocan-1-yl)-3-[2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol
CID 45250211
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840925
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840923
1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72892821
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 765023
(2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 28957254
1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
4-[[3-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one
CID 97276412
1-[[3-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-methoxyphenyl]methyl]piperidine-4-carboxamide
CID 97278013
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 72898065
(2R)-1-[5-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97277129

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol (CID 97274291) is (2S)-1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol is COc1ccc(CN2CCc3ccccc3C2)cc1OC[C@@H](O)CN1CCCC1.
What is the InChIKey of (2S)-1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is WKYUTFKGCFDQNT-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-28-23-9-8-19(15-26-13-10-20-6-2-3-7-21(20)16-26)14-24(23)29-18-22(27)17-25-11-4-5-12-25/h2-3,6-9,14,22,27H,4-5,10-13,15-18H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
(2S)-1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 396.53 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 97274291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).