[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxylate

C25H35N3O5 — CID 142428313

IUPAC[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxylate
SMILESO=C(OC[C@@H](O)CN1CCc2ccccc2C1)N1CCC(C(=O)N2C3CCC2COC3)CC1
InChIInChI=1S/C25H35N3O5/c29-23(14-26-10-7-18-3-1-2-4-20(18)13-26)17-33-25(31)27-11-8-19(9-12-27)24(30)28-21-5-6-22(28)16-32-15-21/h1-4,19,21-23,29H,5-17H2/t21?,22?,23-/m0/s1
InChIKeyFSDDLDZOLCYUGW-VNXZQDSDSA-N
MW457.57 g/mol
LogP1.64
Rot. Bonds5

About [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxylate

[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxylate (PubChem CID 142428313) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxylate
PubChem CID142428313
Molecular FormulaC25H35N3O5
Molecular Weight457.57 g/mol
Exact Mass457.26
IUPAC Name[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxylate
SMILESO=C(OC[C@@H](O)CN1CCc2ccccc2C1)N1CCC(C(=O)N2C3CCC2COC3)CC1
InChIInChI=1S/C25H35N3O5/c29-23(14-26-10-7-18-3-1-2-4-20(18)13-26)17-33-25(31)27-11-8-19(9-12-27)24(30)28-21-5-6-22(28)16-32-15-21/h1-4,19,21-23,29H,5-17H2/t21?,22?,23-/m0/s1
InChIKeyFSDDLDZOLCYUGW-VNXZQDSDSA-N
XLogP1.64
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxylate?
The IUPAC name of [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxylate (CID 142428313) is [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxylate is O=C(OC[C@@H](O)CN1CCc2ccccc2C1)N1CCC(C(=O)N2C3CCC2COC3)CC1.
What is the InChIKey of [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxylate?
The InChIKey is FSDDLDZOLCYUGW-VNXZQDSDSA-N. The full InChI is InChI=1S/C25H35N3O5/c29-23(14-26-10-7-18-3-1-2-4-20(18)13-26)17-33-25(31)27-11-8-19(9-12-27)24(30)28-21-5-6-22(28)16-32-15-21/h1-4,19,21-23,29H,5-17H2/t21?,22?,23-/m0/s1.
What are the key properties of [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxylate?
[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxylate has a molecular weight of 457.57 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 142428313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).