[1-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]azetidin-3-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone

C23H34N4O4 — CID 142428252

IUPAC[1-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]azetidin-3-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESO=C(C1CN(C(O)NCC(O)CN2CCc3ccccc3C2)C1)N1C2CCC1COC2
InChIInChI=1S/C23H34N4O4/c28-21(13-25-8-7-16-3-1-2-4-17(16)10-25)9-24-23(30)26-11-18(12-26)22(29)27-19-5-6-20(27)15-31-14-19/h1-4,18-21,23-24,28,30H,5-15H2
InChIKeyALCXFCZAORYGPV-UHFFFAOYSA-N
MW430.55 g/mol
LogP-0.41
Rot. Bonds7

About [1-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]azetidin-3-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone

[1-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]azetidin-3-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 142428252) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is [1-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]azetidin-3-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name[1-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]azetidin-3-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID142428252
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Name[1-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]azetidin-3-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESO=C(C1CN(C(O)NCC(O)CN2CCc3ccccc3C2)C1)N1C2CCC1COC2
InChIInChI=1S/C23H34N4O4/c28-21(13-25-8-7-16-3-1-2-4-17(16)10-25)9-24-23(30)26-11-18(12-26)22(29)27-19-5-6-20(27)15-31-14-19/h1-4,18-21,23-24,28,30H,5-15H2
InChIKeyALCXFCZAORYGPV-UHFFFAOYSA-N
XLogP-0.41
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [1-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]azetidin-3-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone with MolForge

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(morpholine-4-carbonyl)azetidine-1-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)azetidine-1-carboxamide
CID 167692979
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide;sulfane
CID 158609349
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]oxane-3-carboxamide
CID 122136771
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;sulfane
CID 159383802
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide
CID 109478463
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylmethyl)pyrazine-2-carboxamide
CID 147565183
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide
CID 146707166
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide
CID 111439886
3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal
CID 134334488
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
CID 90241674

Frequently Asked Questions

What is the IUPAC name of [1-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]azetidin-3-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of [1-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]azetidin-3-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 142428252) is [1-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]azetidin-3-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for [1-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]azetidin-3-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for [1-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]azetidin-3-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone is O=C(C1CN(C(O)NCC(O)CN2CCc3ccccc3C2)C1)N1C2CCC1COC2.
What is the InChIKey of [1-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]azetidin-3-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is ALCXFCZAORYGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4/c28-21(13-25-8-7-16-3-1-2-4-17(16)10-25)9-24-23(30)26-11-18(12-26)22(29)27-19-5-6-20(27)15-31-14-19/h1-4,18-21,23-24,28,30H,5-15H2.
What are the key properties of [1-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]azetidin-3-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
[1-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]azetidin-3-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 430.55 g/mol, XLogP of -0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]azetidin-3-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 142428252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).