N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxamide

C24H32N4O3 — CID 142428324

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxamide
SMILESCn1cc(C2CCCN(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)C2)ccc1=O
InChIInChI=1S/C24H32N4O3/c1-26-14-21(8-9-23(26)30)20-7-4-11-28(16-20)24(31)25-13-22(29)17-27-12-10-18-5-2-3-6-19(18)15-27/h2-3,5-6,8-9,14,20,22,29H,4,7,10-13,15-17H2,1H3,(H,25,31)/t20?,22-/m0/s1
InChIKeyVIYHGQPZZCZDLR-IAXKEJLGSA-N
MW424.55 g/mol
LogP1.69
Rot. Bonds5

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxamide (PubChem CID 142428324) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxamide
PubChem CID142428324
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxamide
SMILESCn1cc(C2CCCN(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)C2)ccc1=O
InChIInChI=1S/C24H32N4O3/c1-26-14-21(8-9-23(26)30)20-7-4-11-28(16-20)24(31)25-13-22(29)17-27-12-10-18-5-2-3-6-19(18)15-27/h2-3,5-6,8-9,14,20,22,29H,4,7,10-13,15-17H2,1H3,(H,25,31)/t20?,22-/m0/s1
InChIKeyVIYHGQPZZCZDLR-IAXKEJLGSA-N
XLogP1.69
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxamide (CID 142428324) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxamide is Cn1cc(C2CCCN(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)C2)ccc1=O.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxamide?
The InChIKey is VIYHGQPZZCZDLR-IAXKEJLGSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-26-14-21(8-9-23(26)30)20-7-4-11-28(16-20)24(31)25-13-22(29)17-27-12-10-18-5-2-3-6-19(18)15-27/h2-3,5-6,8-9,14,20,22,29H,4,7,10-13,15-17H2,1H3,(H,25,31)/t20?,22-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxamide is sourced from PubChem (CID 142428324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).