N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide

C24H29N3O4 — CID 91886006

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C24H29N3O4/c28-22(17-26-10-9-18-3-1-2-4-21(18)16-26)15-25-23(29)19-5-7-20(8-6-19)24(30)27-11-13-31-14-12-27/h1-8,22,28H,9-17H2,(H,25,29)/t22-/m0/s1
InChIKeyZFTLZUROCWGPLK-QFIPXVFZSA-N
MW423.51 g/mol
LogP1.31
Rot. Bonds6

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide (PubChem CID 91886006) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide
PubChem CID91886006
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C24H29N3O4/c28-22(17-26-10-9-18-3-1-2-4-21(18)16-26)15-25-23(29)19-5-7-20(8-6-19)24(30)27-11-13-31-14-12-27/h1-8,22,28H,9-17H2,(H,25,29)/t22-/m0/s1
InChIKeyZFTLZUROCWGPLK-QFIPXVFZSA-N
XLogP1.31
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.31
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]-4-(morpholine-4-carbonyl)benzamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide (CID 91886006) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc(C(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide?
The InChIKey is ZFTLZUROCWGPLK-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N3O4/c28-22(17-26-10-9-18-3-1-2-4-21(18)16-26)15-25-23(29)19-5-7-20(8-6-19)24(30)27-11-13-31-14-12-27/h1-8,22,28H,9-17H2,(H,25,29)/t22-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide has a molecular weight of 423.51 g/mol, XLogP of 1.31, 6 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]-4-(morpholine-4-carbonyl)benzamide is sourced from PubChem (CID 91886006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).