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

C25H36N4O4 — CID 142428312

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)N1CCC(C(=O)N2C3CCC2COC3)CC1
InChIInChI=1S/C25H36N4O4/c30-23(15-27-10-7-18-3-1-2-4-20(18)14-27)13-26-25(32)28-11-8-19(9-12-28)24(31)29-21-5-6-22(29)17-33-16-21/h1-4,19,21-23,30H,5-17H2,(H,26,32)
InChIKeyKYOVWTVYHRQPLL-UHFFFAOYSA-N
MW456.59 g/mol
LogP1.22
Rot. Bonds5

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide (PubChem CID 142428312) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide
PubChem CID142428312
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)N1CCC(C(=O)N2C3CCC2COC3)CC1
InChIInChI=1S/C25H36N4O4/c30-23(15-27-10-7-18-3-1-2-4-20(18)14-27)13-26-25(32)28-11-8-19(9-12-28)24(31)29-21-5-6-22(29)17-33-16-21/h1-4,19,21-23,30H,5-17H2,(H,26,32)
InChIKeyKYOVWTVYHRQPLL-UHFFFAOYSA-N
XLogP1.22
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide (CID 142428312) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide is O=C(NCC(O)CN1CCc2ccccc2C1)N1CCC(C(=O)N2C3CCC2COC3)CC1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide?
The InChIKey is KYOVWTVYHRQPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4/c30-23(15-27-10-7-18-3-1-2-4-20(18)14-27)13-26-25(32)28-11-8-19(9-12-28)24(31)29-21-5-6-22(29)17-33-16-21/h1-4,19,21-23,30H,5-17H2,(H,26,32).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide is sourced from PubChem (CID 142428312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).