[(3S)-3-(diethylamino)pyrrolidin-1-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]methanone

C22H30N4O2 — CID 95202918

IUPAC[(3S)-3-(diethylamino)pyrrolidin-1-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]methanone
SMILESCCN(CC)[C@H]1CCN(C(=O)c2cc(CN3CCc4ccccc4C3)on2)C1
InChIInChI=1S/C22H30N4O2/c1-3-25(4-2)19-10-12-26(15-19)22(27)21-13-20(28-23-21)16-24-11-9-17-7-5-6-8-18(17)14-24/h5-8,13,19H,3-4,9-12,14-16H2,1-2H3/t19-/m0/s1
InChIKeyICHPXAIXIACACH-IBGZPJMESA-N
MW382.51 g/mol
LogP2.79
Rot. Bonds6

About [(3S)-3-(diethylamino)pyrrolidin-1-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]methanone

[(3S)-3-(diethylamino)pyrrolidin-1-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]methanone (PubChem CID 95202918) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is [(3S)-3-(diethylamino)pyrrolidin-1-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(diethylamino)pyrrolidin-1-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]methanone
PubChem CID95202918
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name[(3S)-3-(diethylamino)pyrrolidin-1-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]methanone
SMILESCCN(CC)[C@H]1CCN(C(=O)c2cc(CN3CCc4ccccc4C3)on2)C1
InChIInChI=1S/C22H30N4O2/c1-3-25(4-2)19-10-12-26(15-19)22(27)21-13-20(28-23-21)16-24-11-9-17-7-5-6-8-18(17)14-24/h5-8,13,19H,3-4,9-12,14-16H2,1-2H3/t19-/m0/s1
InChIKeyICHPXAIXIACACH-IBGZPJMESA-N
XLogP2.79
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397824
[(3R)-3-(diethylamino)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
CID 42565982
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
CID 31017135
[(3R)-3-aminopyrrolidin-1-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)furan-2-yl]methanone
CID 125441733
(6-aminopyridazin-3-yl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 55158606
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
CID 26408757
[(3S,4R)-3-ethyl-4-phenylpiperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
CID 96565686
[(3R,4R)-3-ethyl-4-phenylpiperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
CID 96565687
(5-bromo-2-pyridinyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 63525317
2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 146144628
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 56858114
[5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 95220559

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(diethylamino)pyrrolidin-1-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]methanone?
The IUPAC name of [(3S)-3-(diethylamino)pyrrolidin-1-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]methanone (CID 95202918) is [(3S)-3-(diethylamino)pyrrolidin-1-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [(3S)-3-(diethylamino)pyrrolidin-1-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [(3S)-3-(diethylamino)pyrrolidin-1-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]methanone is CCN(CC)[C@H]1CCN(C(=O)c2cc(CN3CCc4ccccc4C3)on2)C1.
What is the InChIKey of [(3S)-3-(diethylamino)pyrrolidin-1-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]methanone?
The InChIKey is ICHPXAIXIACACH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N4O2/c1-3-25(4-2)19-10-12-26(15-19)22(27)21-13-20(28-23-21)16-24-11-9-17-7-5-6-8-18(17)14-24/h5-8,13,19H,3-4,9-12,14-16H2,1-2H3/t19-/m0/s1.
What are the key properties of [(3S)-3-(diethylamino)pyrrolidin-1-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]methanone?
[(3S)-3-(diethylamino)pyrrolidin-1-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]methanone has a molecular weight of 382.51 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(diethylamino)pyrrolidin-1-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 95202918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).