N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-quinoline-1-carboxamide

C22H27N3O2 — CID 142428287

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCCc2ccccc21
InChIInChI=1S/C22H27N3O2/c26-20(16-24-13-11-17-6-1-2-8-19(17)15-24)14-23-22(27)25-12-5-9-18-7-3-4-10-21(18)25/h1-4,6-8,10,20,26H,5,9,11-16H2,(H,23,27)/t20-/m0/s1
InChIKeyOFVDIVGNIWASKX-FQEVSTJZSA-N
MW365.48 g/mol
LogP2.57
Rot. Bonds4

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-quinoline-1-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-quinoline-1-carboxamide (PubChem CID 142428287) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-quinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-quinoline-1-carboxamide
PubChem CID142428287
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCCc2ccccc21
InChIInChI=1S/C22H27N3O2/c26-20(16-24-13-11-17-6-1-2-8-19(17)15-24)14-23-22(27)25-12-5-9-18-7-3-4-10-21(18)25/h1-4,6-8,10,20,26H,5,9,11-16H2,(H,23,27)/t20-/m0/s1
InChIKeyOFVDIVGNIWASKX-FQEVSTJZSA-N
XLogP2.57
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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]-3,4-dihydro-2H-quinoline-1-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-quinoline-1-carboxamide (CID 142428287) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-quinoline-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-quinoline-1-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-quinoline-1-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCCc2ccccc21.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-quinoline-1-carboxamide?
The InChIKey is OFVDIVGNIWASKX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N3O2/c26-20(16-24-13-11-17-6-1-2-8-19(17)15-24)14-23-22(27)25-12-5-9-18-7-3-4-10-21(18)25/h1-4,6-8,10,20,26H,5,9,11-16H2,(H,23,27)/t20-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-quinoline-1-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-quinoline-1-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 142428287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).