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

C22H28N4O2 — CID 142428367

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylpyrrolidine-1-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCC(c2ccccn2)C1
InChIInChI=1S/C22H28N4O2/c27-20(16-25-11-8-17-5-1-2-6-18(17)14-25)13-24-22(28)26-12-9-19(15-26)21-7-3-4-10-23-21/h1-7,10,19-20,27H,8-9,11-16H2,(H,24,28)/t19?,20-/m0/s1
InChIKeyHQZPPIJFNGWEMW-ANYOKISRSA-N
MW380.49 g/mol
LogP2.00
Rot. Bonds5

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

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylpyrrolidine-1-carboxamide (PubChem CID 142428367) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylpyrrolidine-1-carboxamide
PubChem CID142428367
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylpyrrolidine-1-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCC(c2ccccn2)C1
InChIInChI=1S/C22H28N4O2/c27-20(16-25-11-8-17-5-1-2-6-18(17)14-25)13-24-22(28)26-12-9-19(15-26)21-7-3-4-10-23-21/h1-7,10,19-20,27H,8-9,11-16H2,(H,24,28)/t19?,20-/m0/s1
InChIKeyHQZPPIJFNGWEMW-ANYOKISRSA-N
XLogP2.00
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-pyridin-2-ylpyrrolidine-1-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylpyrrolidine-1-carboxamide (CID 142428367) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylpyrrolidine-1-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCC(c2ccccn2)C1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylpyrrolidine-1-carboxamide?
The InChIKey is HQZPPIJFNGWEMW-ANYOKISRSA-N. The full InChI is InChI=1S/C22H28N4O2/c27-20(16-25-11-8-17-5-1-2-6-18(17)14-25)13-24-22(28)26-12-9-19(15-26)21-7-3-4-10-23-21/h1-7,10,19-20,27H,8-9,11-16H2,(H,24,28)/t19?,20-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylpyrrolidine-1-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylpyrrolidine-1-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-pyridin-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 142428367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).