(2S)-N-(oxolan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide;hydrochloride

C20H28ClN3O3 — CID 44666751

IUPAC(2S)-N-(oxolan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CCCO1)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C20H27N3O3.ClH/c24-19(22-13-16-7-4-10-26-16)18-8-3-9-23(18)20(25)17-11-14-5-1-2-6-15(14)12-21-17;/h1-2,5-6,16-18,21H,3-4,7-13H2,(H,22,24);1H/t16?,17-,18-;/m0./s1
InChIKeyDKRNAYYOLROKPS-RWVUOVKPSA-N
MW393.92 g/mol
LogP1.41
Rot. Bonds4

About (2S)-N-(oxolan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide;hydrochloride

(2S)-N-(oxolan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 44666751) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is (2S)-N-(oxolan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-(oxolan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID44666751
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Name(2S)-N-(oxolan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CCCO1)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C20H27N3O3.ClH/c24-19(22-13-16-7-4-10-26-16)18-8-3-9-23(18)20(25)17-11-14-5-1-2-6-15(14)12-21-17;/h1-2,5-6,16-18,21H,3-4,7-13H2,(H,22,24);1H/t16?,17-,18-;/m0./s1
InChIKeyDKRNAYYOLROKPS-RWVUOVKPSA-N
XLogP1.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(oxolan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide;hydrochloride with MolForge

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Related Compounds

(3S)-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896399
methyl (2R)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylate;hydrochloride
CID 67873772
(2S)-N-(oxolan-2-ylmethyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 61149060
N-(2,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-2-carboxamide
CID 4902936
(2S)-N-(4-methoxyphenyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide
CID 40805739
tert-butyl (2S)-2-[[(2S)-oxolan-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 94913786
2-[1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61370364
2-[1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidin-2-yl]acetic acid
CID 61371545
(2S)-1-N-(3-acetylphenyl)-2-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-1,2-dicarboxamide
CID 1443364
4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)morpholine-3-carboxamide
CID 83097534
[2-(hydroxymethyl)morpholin-4-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 81203025
[2-(hydroxymethyl)morpholin-4-yl]-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 104896735

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(oxolan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-(oxolan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide;hydrochloride (CID 44666751) is (2S)-N-(oxolan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-(oxolan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-(oxolan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(NCC1CCCO1)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (2S)-N-(oxolan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is DKRNAYYOLROKPS-RWVUOVKPSA-N. The full InChI is InChI=1S/C20H27N3O3.ClH/c24-19(22-13-16-7-4-10-26-16)18-8-3-9-23(18)20(25)17-11-14-5-1-2-6-15(14)12-21-17;/h1-2,5-6,16-18,21H,3-4,7-13H2,(H,22,24);1H/t16?,17-,18-;/m0./s1.
What are the key properties of (2S)-N-(oxolan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-N-(oxolan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 393.92 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(oxolan-2-ylmethyl)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 44666751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).